Crystallography Open Database

Information card for entry 4032177

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Structure parameters

Formula	C29 H21 Br N2
Calculated formula	C29 H21 Br N2
SMILES	Brc1ccc2[nH]cc(c2c1)c1c([nH]c2c1cccc2)C(c1ccccc1)c1ccccc1
Title of publication	Substrate-Controlled Regioselective Arylations of 2-Indolylmethanols with Indoles: Synthesis of Bis(indolyl)methane and 3,3'-Bisindole Derivatives.
Authors of publication	He, Ying-Ying; Sun, Xiao-Xue; Li, Guo-Hao; Mei, Guang-Jian; Shi, Feng
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	5
Pages of publication	2462 - 2471
a	9.4357 ± 0.0007 Å
b	18.8121 ± 0.0014 Å
c	12.7774 ± 0.0009 Å
α	90°
β	99.29 ± 0.001°
γ	90°
Cell volume	2238.3 ± 0.3 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0522
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0804
Weighted residual factors for all reflections included in the refinement	0.0867
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4032177.cif
193550	2017-03-04	cif/ Updating files of 4032177 Original log message: Adding full bibliography for 4032177.cif.	4032177.cif
192037	2017-02-14	cif/ Adding structures of 4032177 via cif-deposit CGI script.	4032177.cif