Crystallography Open Database

Information card for entry 1540556

Preview

Coordinates	1540556.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H56 B P
Calculated formula	C40 H56 B P
SMILES	[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(CCC)[P+](CCCC)(CCCC)CCCC
Title of publication	Shape-memory effect in an organosuperelastic crystal
Authors of publication	Takamizawa, Satoshi; Takasaki, Yuichi
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	2
Pages of publication	1527
a	12.1401 ± 0.0014 Å
b	36.975 ± 0.004 Å
c	17.688 ± 0.002 Å
α	90°
β	102.611 ± 0.002°
γ	90°
Cell volume	7748.2 ± 1.5 Å³
Cell temperature	403 K
Ambient diffraction temperature	403 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.443
Residual factor for significantly intense reflections	0.1668
Weighted residual factors for significantly intense reflections	0.4463
Weighted residual factors for all reflections included in the refinement	0.5654
Goodness-of-fit parameter for all reflections included in the refinement	1.123
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
175901 (current)	2016-02-04	cif/ Updating files of 1540554, 1540555, 1540556, 1540557 Original log message: Adding full bibliography for 1540554--1540557.cif.	1540556.cif
170421	2015-11-20	cif/ Adding structures of 1540554, 1540555, 1540556, 1540557 via cif-deposit CGI script.	1540556.cif