Crystallography Open Database

Information card for entry 1542837

Preview

Coordinates	1542837.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 B F2 O4
Calculated formula	C17 H15 B F2 O4
SMILES	F[B]1(F)[O]=C(c2ccc(OC)cc2)C=C(O1)c1ccc(OC)cc1
Title of publication	Structure‒mechanical property correlations in mechanochromic luminescent crystals of boron difluoride dibenzoylmethane derivatives
Authors of publication	Krishna, Gamidi Rama; Devarapalli, Ramesh; Prusty, Rajesh; Liu, Tiandong; Fraser, Cassandra L.; Ramamurty, Upadrasta; Reddy, Chilla Malla
Journal of publication	IUCrJ
Year of publication	2015
Journal volume	2
Journal issue	6
Pages of publication	611 - 619
a	21.1854 ± 0.0015 Å
b	7.0826 ± 0.0005 Å
c	10.0747 ± 0.0007 Å
α	90°
β	98.208 ± 0.002°
γ	90°
Cell volume	1496.2 ± 0.18 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0359
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.0948
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
178185 (current)	2016-03-13	cif/ Adding structures of 1542837, 1542838, 1542839 via cif-deposit CGI script.	1542837.cif