Crystallography Open Database

Information card for entry 1519332

1519331 << 1519332 >> 1519333

Preview

Coordinates	1519332.cif
External links	PubChem

Structure parameters

Formula	C52 H44 N4 O6 S2
Calculated formula	C52 H44 N4 O6 S2
SMILES	S(=O)(C)C.S(=O)(C)C.O=C(Nc1ccccc1)c1n2c(c(c3ccccc3)c1c1ccccc1)C(=O)n1c(c(c(c3ccccc3)c1C2=O)c1ccccc1)C(=O)Nc1ccccc1
Title of publication	5,10-dioxo-N,N',1,2,6,7-hexaphenyl-5H,10H-dipyrrolo[1,2-a:1',2'-d]pyrazine-3, 8-dicarboxamide dimethylsulfoxide solvate
Authors of publication	Hursthouse, Michael B.; Light, Mark E.; Chapman, C. P.; Camiolo, S.; Gale, Phil A.
Journal of publication	Crystal Structure Report Archive
Year of publication	2001
Pages of publication	112
a	16.438 ± 0.0003 Å
b	7.8238 ± 0.0001 Å
c	18.128 ± 0.0003 Å
α	90°
β	109.97 ± 0.003°
γ	90°
Cell volume	2191.22 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.1481
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.1088
Weighted residual factors for all reflections included in the refinement	0.1363
Goodness-of-fit parameter for all reflections included in the refinement	0.947
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.	1519332.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.	1519332.cif
135683	2015-05-07	cif/ Adding structures of 1519332 via cif-deposit CGI script.	1519332.cif