Crystallography Open Database

Information card for entry 7203823

7203822 << 7203823 >> 7203824

Preview

Coordinates	7203823.cif
Original paper (by DOI)	HTML
External links	ChemSpider; PubChem

Structure parameters

Formula	C26 H20 O2
Calculated formula	C26 H20 O2
SMILES	O=Cc1ccc(cc1)c1ccccc1.c1ccccc1c1ccc(cc1)C=O
Title of publication	C-H...O hydrogen bonding in 4-phenyl-benzaldehyde: a comprehensive crystallographic, spectroscopic and computational study.
Authors of publication	Pedro D. Vaz; Mariela Nolasco; Nelson Fonseca; Ana M. Amado; António M. Amorim da Costa; Vitor Félix; Michael G. B. Drew; Brian J. Goodfellow; Paulo J. A. Ribeiro-Claro
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2005
Journal volume	7
Journal issue	16
Pages of publication	3027 - 3034
a	13.848 ± 0.016 Å
b	9.052 ± 0.012 Å
c	17.146 ± 0.021 Å
α	90°
β	114.32 ± 0.01°
γ	90°
Cell volume	1959 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.2263
Residual factor for significantly intense reflections	0.1055
Weighted residual factors for significantly intense reflections	0.2608
Weighted residual factors for all reflections included in the refinement	0.3264
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301863 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure.	7203823.cif
202017	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7203823.cif
180369	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/38.	7203823.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7203823.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203823.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203823.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7203823.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7203823.cif