Crystallography Open Database

Information card for entry 8107205

Preview

Coordinates	8107205.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H6 Cl N
Calculated formula	C8 H6 Cl N
Title of publication	The crystal structure of 4-(chloromethyl)benzonitrile, C8H6ClN
Authors of publication	Miao, Mingzhi; Li, Ji
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	4
Pages of publication	749 - 750
a	20.3965 ± 0.0007 Å
b	7.8164 ± 0.0003 Å
c	4.5015 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	717.66 ± 0.05 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0275
Residual factor for significantly intense reflections	0.0265
Weighted residual factors for significantly intense reflections	0.065
Weighted residual factors for all reflections included in the refinement	0.067
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	Synchrotron
Diffraction radiation X-ray symbol	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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