Crystallography Open Database

Information card for entry 7153555

Preview

Coordinates	7153555.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H19 N3
Calculated formula	C26 H19 N3
SMILES	n1nn(c2c1cccc2)c1ccccc1C(=C\c1ccccc1)\c1ccccc1
Title of publication	Rhodium-catalyzed intermolecular hydroarylation of internal alkynes with N-1-phenylbenzotriazoles.
Authors of publication	Zhou, Wang; Yang, Youqing; Wang, Zhiwei; Deng, Guo-Jun
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	2
Pages of publication	251 - 254
a	9.846 ± 0.0005 Å
b	26.3882 ± 0.0014 Å
c	7.7624 ± 0.0004 Å
α	90°
β	105.68 ± 0.001°
γ	90°
Cell volume	1941.76 ± 0.17 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
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	0.0396
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.1069
Weighted residual factors for all reflections included in the refinement	0.108
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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