Crystallography Open Database

Information card for entry 7112874

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Structure parameters

Formula	C18 H16 N2
Calculated formula	C18 H16 N2
SMILES	c1c2n(cc(c2ccc1)c1c2ccccc2n(c1)C)C
Title of publication	Oxidative dimerization of N-protected and free indole derivatives toward 3,3′-biindoles via Pd-catalyzed direct C–H transformations
Authors of publication	Li, Yang; Wang, Wen-Hua; Yang, Shang-Dong; Li, Bi-Jie; Feng, Chun; Shi, Zhang-Jie
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	25
Pages of publication	4553
a	6.4851 ± 0.0013 Å
b	13.409 ± 0.003 Å
c	8.1723 ± 0.0016 Å
α	90°
β	109.73 ± 0.03°
γ	90°
Cell volume	668.9 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0533
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1141
Weighted residual factors for all reflections included in the refinement	0.1175
Goodness-of-fit parameter for all reflections included in the refinement	1.154
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112874.cif
180242	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/28.	7112874.cif
112135	2014-04-29	cif/ Adding structures of 7112873, 7112874 via cif-deposit CGI script.	7112874.cif