Crystallography Open Database

Information card for entry 7217877

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Structure parameters

Formula	C26 H31 N9
Calculated formula	C26 H31 N9
SMILES	Cc1cc(C)n(C(=c2ccc(=C(n3c(C)cc(C)n3)n3c(C)cc(C)n3)[nH]2)n2c(C)cc(C)n2)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	23.991 ± 0.004 Å
b	8.3841 ± 0.0013 Å
c	25.825 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	5194.5 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.222
Residual factor for significantly intense reflections	0.0994
Weighted residual factors for significantly intense reflections	0.1646
Weighted residual factors for all reflections included in the refinement	0.213
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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.	7217877.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.	7217877.cif
122711	2014-09-02	cif/ Adding structures of 7217873, 7217874, 7217875, 7217876, 7217877, 7217878 via cif-deposit CGI script.	7217877.cif