Crystallography Open Database

Information card for entry 1519306

1519305 << 1519306 >> 1519307

Preview

Coordinates	1519306.cif
External links	PubChem

Structure parameters

Formula	C32 H29 N3 O3 S
Calculated formula	C32 H29 N3 O3 S
SMILES	c1ccccc1NC(=O)c1c(c(c(C(=O)Nc2ccccc2)[nH]1)c1ccccc1)c1ccccc1.CS(C)=O
Title of publication	N,N'-Diphenyl-3,4-diphenyl-1H-pyrrole-2,5-dicarboxamide dimethylsulfoxide solvate
Authors of publication	Hursthouse, Michael B.; Coles, Simon J.; Light, Mark E.; Chapman, C. P.; Tizzard, G. J.; Camiolo, S.; Gale, Phil A.
Journal of publication	Crystal Structure Report Archive
Year of publication	2001
Pages of publication	125
a	9.686 ± 0.0002 Å
b	18.6429 ± 0.0004 Å
c	15.5603 ± 0.0003 Å
α	90°
β	104.503 ± 0.005°
γ	90°
Cell volume	2720.27 ± 0.11 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1302
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1249
Weighted residual factors for all reflections included in the refinement	0.15
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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.	1519306.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.	1519306.cif
135656	2015-05-06	cif/ Adding structures of 1519306 via cif-deposit CGI script.	1519306.cif