Crystallography Open Database

Information card for entry 7208677

7208676 << 7208677 >> 7208678

Preview

Coordinates	7208677.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-(3-chlorophenyl)-imidazoline
Chemical name	2-(3-chlorophenyl)-imidazoline
Formula	C9 H9 Cl N2
Calculated formula	C9 H9 Cl N2
SMILES	Clc1cc(ccc1)C1=NCCN1
Title of publication	Negative linear compression and expanding NH⋯N bonds in an imidazoline compound
Authors of publication	Anioła, Michalina; Katrusiak, Andrzej; Kia, Reza
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	20
Pages of publication	6424
a	19.875 ± 0.006 Å
b	39.36 ± 0.03 Å
c	4.398 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3440 ± 4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Cell measurement pressure	80000 kPa
Number of distinct elements	4
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.1145
Residual factor for significantly intense reflections	0.0994
Weighted residual factors for significantly intense reflections	0.2218
Weighted residual factors for all reflections included in the refinement	0.2367
Goodness-of-fit parameter for all reflections included in the refinement	1.291
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180417 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/86.	7208677.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208677.cif
71450	2013-01-20	cif/ Adding structures of 7208677, 7208678, 7208679 via cif-deposit CGI script.	7208677.cif