Crystallography Open Database

Information card for entry 7055096

Preview

Coordinates	7055096.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H25 N O3
Calculated formula	C34 H25 N O3
SMILES	O=N1=C2C=CC(=O)C=C2C(=CC1(c1ccccc1)c1ccccc1)C(O)(c1ccccc1)c1ccccc1
Title of publication	The reactivity of manganese dioxide with different substrates in organic solvents
Authors of publication	Astolfi, Paola; Alberti, Angelo; Carloni, Patricia; Greci, Lucedio; Rizzoli, Corrado; Stipa, Pierluigi
Journal of publication	New J. Chem.
Year of publication	2015
a	12.8819 ± 0.0011 Å
b	19.3135 ± 0.0015 Å
c	21.382 ± 0.003 Å
α	90°
β	94.83 ± 0.009°
γ	90°
Cell volume	5300.8 ± 1 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0769
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1105
Weighted residual factors for all reflections included in the refinement	0.1267
Goodness-of-fit parameter for all reflections included in the refinement	0.958
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288505 (current)	2023-12-22	Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name.	7055096.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7055096.cif
155886	2015-09-12	cif/ Adding structures of 7055096 via cif-deposit CGI script.	7055096.cif