Crystallography Open Database

Information card for entry 7121996

7121995 << 7121996 >> 7121997

Preview

Coordinates	7121996.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H8 Cl F N2 O2
Calculated formula	C13 H8 Cl F N2 O2
Title of publication	Elastic flexibility tuning via interaction factor modulation in molecular crystals.
Authors of publication	Mishra, Manish Kumar; Kadambi, Sourabh B.; Ramamurty, Upadrasta; Ghosh, Soumyajit
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	65
Pages of publication	9047 - 9050
a	3.8145 ± 0.0015 Å
b	12.348 ± 0.004 Å
c	13.349 ± 0.005 Å
α	71.5 ± 0.03°
β	89.83 ± 0.05°
γ	89.58 ± 0.05°
Cell volume	596.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1114
Residual factor for significantly intense reflections	0.0894
Weighted residual factors for significantly intense reflections	0.2444
Weighted residual factors for all reflections included in the refinement	0.2645
Goodness-of-fit parameter for all reflections included in the refinement	1.15
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
228534 (current)	2019-11-17	cif/ Updating files of 7121996, 7121997, 7121998, 7121999 Original log message: Adding full bibliography for 7121996--7121999.cif.	7121996.cif
209137	2018-07-20	cif/ Adding structures of 7121996, 7121997, 7121998, 7121999 via cif-deposit CGI script.	7121996.cif