Crystallography Open Database

Information card for entry 1554024

Preview

Coordinates	1554024.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 Br N
Calculated formula	C14 H12 Br N
SMILES	BrCCn1c2c(c3c1cccc3)cccc2
Title of publication	External Heavy-Atom Effect via Orbital Interactions Revealed by Single-Crystal X-ray Diffraction.
Authors of publication	Sun, Xingxing; Zhang, Baicheng; Li, Xinyang; Trindle, Carl O.; Zhang, Guoqing
Journal of publication	The journal of physical chemistry. A
Year of publication	2016
Journal volume	120
Journal issue	29
Pages of publication	5791 - 5797
a	5.4234 ± 0.0004 Å
b	12.2775 ± 0.0009 Å
c	17.5537 ± 0.0011 Å
α	90°
β	96.458 ± 0.005°
γ	90°
Cell volume	1161.41 ± 0.14 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 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	0.0864
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.0683
Weighted residual factors for all reflections included in the refinement	0.0801
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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