Crystallography Open Database

Information card for entry 1554018

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Structure parameters

Formula	C14 H12 I N
Calculated formula	C14 H12 I N
SMILES	ICCn1c2c(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	5.5702 ± 0.0003 Å
b	12.2317 ± 0.0008 Å
c	17.8865 ± 0.0012 Å
α	90°
β	97.608 ± 0.006°
γ	90°
Cell volume	1207.93 ± 0.13 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	0.0565
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0772
Weighted residual factors for all reflections included in the refinement	0.0862
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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