Crystallography Open Database

Information card for entry 7217874

Preview

Coordinates	7217874.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H19 N5 O
Calculated formula	C16 H19 N5 O
SMILES	O=Cc1[nH]c(C(n2nc(cc2C)C)n2nc(cc2C)C)cc1
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	8.678 ± 0.0009 Å
b	10.1309 ± 0.0012 Å
c	10.3932 ± 0.0011 Å
α	104.171 ± 0.006°
β	108.391 ± 0.006°
γ	110.259 ± 0.006°
Cell volume	746.32 ± 0.16 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0428
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0886
Weighted residual factors for all reflections included in the refinement	0.0909
Goodness-of-fit parameter for all reflections included in the refinement	0.942
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	7217874.cif
122711	2014-09-02	cif/ Adding structures of 7217873, 7217874, 7217875, 7217876, 7217877, 7217878 via cif-deposit CGI script.	7217874.cif