Crystallography Open Database

Information card for entry 7152934

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Structure parameters

Formula	C22 H20 N2
Calculated formula	C22 H20 N2
SMILES	n1(cc(cc1C)c1cn(c(c1)C)c1ccccc1)c1ccccc1
Title of publication	Symmetric and unsymmetric 3,3'-linked bispyrroles via ring-enlargement reactions of furan-derived donor-acceptor cyclopropanes.
Authors of publication	Kaschel, Johannes; Schneider, Tobias F.; Kratzert, Daniel; Stalke, Dietmar; Werz, Daniel B.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2013
Journal volume	11
Journal issue	21
Pages of publication	3494 - 3509
a	9.9199 ± 0.0012 Å
b	9.5808 ± 0.0011 Å
c	18.108 ± 0.002 Å
α	90°
β	105.506 ± 0.003°
γ	90°
Cell volume	1658.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0643
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1384
Weighted residual factors for all reflections included in the refinement	0.147
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7152934.cif
180315	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/29.	7152934.cif
87000	2013-07-12	cif/ Adding structures of 7152934, 7152935 via cif-deposit CGI script.	7152934.cif