Crystallography Open Database

Information card for entry 7217876

Preview

Coordinates	7217876.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H33 Cl2 N11 O2
Calculated formula	C34 H33 Cl2 N11 O2
SMILES	Cc1cc(C)n(C(=c2ccc(=C(n3c(C)cc(C)n3)n3c(cc(C)n3)C)[nH]2)n2c(C)cc(C)n2)n1.c1(c(c(c(c(c1Cl)O)C#N)C#N)O)Cl
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	8.1453 ± 0.0007 Å
b	12.1246 ± 0.001 Å
c	18.4077 ± 0.0016 Å
α	106.647 ± 0.003°
β	99.82 ± 0.003°
γ	94.826 ± 0.003°
Cell volume	1699.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1418
Residual factor for significantly intense reflections	0.0625
Weighted residual factors for significantly intense reflections	0.1393
Weighted residual factors for all reflections included in the refinement	0.1806
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
180509 (current)	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.	7217876.cif
122711	2014-09-02	cif/ Adding structures of 7217873, 7217874, 7217875, 7217876, 7217877, 7217878 via cif-deposit CGI script.	7217876.cif