Crystallography Open Database

Information card for entry 1554012

Preview

Coordinates	1554012.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 Br N
Calculated formula	C16 H16 Br N
SMILES	BrCCCCn1c2c(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	16.082 ± 0.0005 Å
b	7.689 ± 0.0015 Å
c	22.68 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2804.5 ± 0.6 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0602
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1242
Weighted residual factors for all reflections included in the refinement	0.1383
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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