Crystallography Open Database

Information card for entry 1556481

Preview

Coordinates	1556481.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H88 Ca2 I2 O12 P2
Calculated formula	C56 H88 Ca2 I2 O12 P2
SMILES	[Ca]1(I)([O]2CCCC2)([O]2CCCC2)([O]2CCCC2)OP(c2ccccc2)(c2ccccc2)=[O][Ca](I)([O]2CCCC2)([O]2CCCC2)([O]2CCCC2)OP(c2ccccc2)(c2ccccc2)=[O]1.O1CCCC1.O1CCCC1
Title of publication	Reduction of Bromo- and Iodo-2,6-bis(diphenylphosphanylmethyl)benzene with Magnesium and Calcium
Authors of publication	Koch, A.; Krieck, S.; Gorls, H.; Westerhausen, M.
Journal of publication	Inorganics
Year of publication	2016
Journal volume	4
Pages of publication	39
a	12.3778 ± 0.0003 Å
b	17.8753 ± 0.0004 Å
c	14.3016 ± 0.0003 Å
α	90°
β	103.851 ± 0.001°
γ	90°
Cell volume	3072.31 ± 0.12 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
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	0.0767
Residual factor for significantly intense reflections	0.0701
Weighted residual factors for significantly intense reflections	0.1856
Weighted residual factors for all reflections included in the refinement	0.1914
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
244962 (current)	2019-12-09	cif/ Adding structures of 1556479, 1556480, 1556481, 1556482 via cif-deposit CGI script.	1556481.cif