Crystallography Open Database

Information card for entry 8106964

Preview

Coordinates	8106964.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H11 F N2 O
Calculated formula	C18 H11 F N2 O
SMILES	c1(ccc(cc1)[C@@H]1C([C@H]1C(=O)c1ccccc1)(C#N)C#N)F.c1(ccc(cc1)[C@H]1C([C@@H]1C(=O)c1ccccc1)(C#N)C#N)F
Title of publication	Crystal structure of 2-benzoyl-3-(4-fluorophenyl)cyclopropane-1,1-dicarbonitrile, C18H11FN2O
Authors of publication	Yang, Pinghua; Wang, Changqing
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	2
Pages of publication	645 - 646
a	21.221 ± 0.013 Å
b	6.325 ± 0.004 Å
c	22.732 ± 0.014 Å
α	90°
β	108.922 ± 0.016°
γ	90°
Cell volume	2886 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0662
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.1139
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
282015 (current)	2023-03-23	cif/ Adding structures of 8106964 via cif-deposit CGI script.	8106964.cif