Crystallography Open Database

Information card for entry 7118221

Preview

Coordinates	7118221.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H11 F N2
Calculated formula	C13 H11 F N2
Title of publication	'Quasi-isostructural polymorphism' in molecular crystals: inputs from interaction hierarchy and energy frameworks.
Authors of publication	Dey, Dhananjay; Thomas, Sajesh P.; Spackman, Mark A.; Chopra, Deepak
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	10
Pages of publication	2141 - 2144
a	10.0641 ± 0.0003 Å
b	11.0425 ± 0.0003 Å
c	12.1824 ± 0.0003 Å
α	114.924 ± 0.001°
β	95.055 ± 0.001°
γ	111.476 ± 0.001°
Cell volume	1094.39 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0813
Weighted residual factors for all reflections included in the refinement	0.0828
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
288505 (current)	2023-12-22	Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name.	7118221.cif
175863	2016-02-04	cif/ Updating files of 7118221, 7118222 Original log message: Adding full bibliography for 7118221--7118222.cif.	7118221.cif
171858	2016-01-01	cif/ Adding structures of 7118221, 7118222 via cif-deposit CGI script.	7118221.cif