Crystallography Open Database

Information card for entry 1519342

1519341 << 1519342 >> 1519343

Preview

Coordinates	1519342.cif
External links	PubChem

Structure parameters

Formula	C26 H31 N3 O2
Calculated formula	C26 H31 N3 O2
SMILES	CCCCNC(=O)c1c(c(c(C(=O)NCCCC)[nH]1)c1ccccc1)c1ccccc1
Title of publication	N,N'-Di-n-butyl-3,4-diphenyl-1H-pyrrole-2,5-dicarboxamide
Authors of publication	Coles, Simon J.; Chapman, C. P.; Light, Mark E.; Tizzard, G. J.; Camiolo, S.; Gale, Phil A.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2001
Pages of publication	114
a	25.5294 ± 0.0005 Å
b	18.9718 ± 0.0005 Å
c	9.713 ± 0.0002 Å
α	90°
β	103.111 ± 0.002°
γ	90°
Cell volume	4581.75 ± 0.18 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0709
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1438
Weighted residual factors for all reflections included in the refinement	0.1555
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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.	1519342.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.	1519342.cif
135693	2015-05-07	cif/ Adding structures of 1519342 via cif-deposit CGI script.	1519342.cif