Crystallography Open Database

Information card for entry 7217875

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Structure parameters

Formula	C26 H31 N9 O
Calculated formula	C26 H31 N9 O
SMILES	Cc1cc(C)n(C(=O)c2ccc(C(n3c(C)cc(C)n3)(n3c(C)cc(C)n3)n3c(C)cc(C)n3)[nH]2)n1
Title of publication	Unsubstituted Quinoidal Pyrrole and its Reaction with Oxygen, Charge Transfer and Palladium(II) Complexes via DDQ Oxidation
Authors of publication	Mani, Ganesan; Ghorai, Debasish
Journal of publication	RSC Adv.
Year of publication	2014
a	19.389 ± 0.003 Å
b	13.8717 ± 0.0017 Å
c	9.8796 ± 0.0012 Å
α	90°
β	104.655 ± 0.004°
γ	90°
Cell volume	2570.8 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1961
Residual factor for significantly intense reflections	0.0726
Weighted residual factors for significantly intense reflections	0.1659
Weighted residual factors for all reflections included in the refinement	0.2341
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7217875.cif
180509	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/78.	7217875.cif
122711	2014-09-02	cif/ Adding structures of 7217873, 7217874, 7217875, 7217876, 7217877, 7217878 via cif-deposit CGI script.	7217875.cif