Crystallography Open Database

Information card for entry 1540554

Preview

Coordinates	1540554.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	10.311 ± 0.003 Å
b	18.895 ± 0.005 Å
c	20.77 ± 0.006 Å
α	69.618 ± 0.007°
β	85.946 ± 0.007°
γ	76.898 ± 0.006°
Cell volume	3694.3 ± 1.8 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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	0.2319
Residual factor for significantly intense reflections	0.112
Weighted residual factors for significantly intense reflections	0.3496
Weighted residual factors for all reflections included in the refinement	0.4207
Goodness-of-fit parameter for all reflections included in the refinement	1.12
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.	1540554.cif
170421	2015-11-20	cif/ Adding structures of 1540554, 1540555, 1540556, 1540557 via cif-deposit CGI script.	1540554.cif