Crystallography Open Database

Information card for entry 1519331

1519330 << 1519331 >> 1519332

Preview

Coordinates	1519331.cif
External links	PubChem

Structure parameters

Formula	C30 H23 N3 O2
Calculated formula	C30 H23 N3 O2
SMILES	N(c1ccccc1)C(=O)c1[nH]c(c(c1c1ccccc1)c1ccccc1)C(=O)Nc1ccccc1
Title of publication	N,N'-Diphenyl-3,4-diphenyl-1H-pyrrole-2,5-dicarboxamide
Authors of publication	Coles, Simon J.; Chapman, C. P.; Hursthouse, Michael B.; Light, Mark E.; Tizzard, G. J.; Camiolo, S.; Gale, Phil A.
Journal of publication	Crystal Structure Report Archive
Year of publication	2001
Pages of publication	111
a	9.489 ± 0.0009 Å
b	9.4925 ± 0.0009 Å
c	27.4534 ± 0.0005 Å
α	91.483 ± 0.003°
β	88.321 ± 0.003°
γ	73.52 ± 0.004°
Cell volume	2368.7 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.1269
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for significantly intense reflections	0.1249
Weighted residual factors for all reflections included in the refinement	0.1625
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519331.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519331.cif
135682	2015-05-07	cif/ Adding structures of 1519331 via cif-deposit CGI script.	1519331.cif