Crystallography Open Database

Information card for entry 7200671

7200670 << 7200671 >> 7200672

Preview

Coordinates	7200671.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Formula	C37 H27 N5 O3
Calculated formula	C37 H27 N5 O3
SMILES	O[C@@]1([C@@H]([C@H]([C@H]([C@H](C1)c1ccc(C#N)cc1)C(=O)c1ncccc1)c1ccc(C#N)cc1)C(=O)c1ncccc1)c1ncccc1.O[C@]1([C@H]([C@@H]([C@@H]([C@@H](C1)c1ccc(C#N)cc1)C(=O)c1ncccc1)c1ccc(C#N)cc1)C(=O)c1ncccc1)c1ncccc1
Title of publication	Phase-separated hydrogen-bonded chloride ion‒water‒oxonium ion sheets and protonated 4′-(4-bromophenyl)-2,2′:6′,2″-terpyridine stacks, and condensation products of 2-acetylpyridine and benzaldehydes revisited
Authors of publication	Constable, Edwin C.; Zhang, Guoqi; Housecroft, Catherine E.; Neuburger, Markus; Schaffner, Silvia
Journal of publication	CrystEngComm
Year of publication	2009
Journal volume	11
Journal issue	6
Pages of publication	1014
a	9.8089 ± 0.0004 Å
b	11.1946 ± 0.0004 Å
c	14.5862 ± 0.0006 Å
α	71.544 ± 0.002°
β	88.809 ± 0.002°
γ	80.093 ± 0.002°
Cell volume	1495.66 ± 0.1 Å³
Cell temperature	223 K
Ambient diffraction temperature	223 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0597
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for all reflections	0.069
Weighted residual factors for significantly intense reflections	0.0495
Weighted residual factors for all reflections included in the refinement	0.0495
Goodness-of-fit parameter for all reflections included in the refinement	1.0914
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
202017 (current)	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.	7200671.cif
180337	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 7/20/06.	7200671.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7200671.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7200671.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.	7200671.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7200671.cif