Crystallography Open Database

Information card for entry 1544277

Preview

Coordinates	1544277.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H31 I O P2
Calculated formula	C17 H31 I O P2
SMILES	[I-].P12[P+](CC(=C(C2)C)C)(C)CC(=C(C1)C)C.O1CCCC1
Title of publication	A family of cis-macrocyclic diphosphines: modular, stereoselective synthesis and application in catalytic CO2/ethylene coupling
Authors of publication	Knopf, Ioana; Tofan, Daniel; Beetstra, Dirk; Al-Nezari, Abdulaziz; Al-Bahily, Khalid; Cummins, Christopher C.
Journal of publication	Chem. Sci.
Year of publication	2017
Journal volume	8
Journal issue	2
Pages of publication	1463
a	10.0682 ± 0.0002 Å
b	13.5159 ± 0.0002 Å
c	14.7514 ± 0.0002 Å
α	90°
β	92.352 ± 0.001°
γ	90°
Cell volume	2005.69 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.1013
Weighted residual factors for all reflections included in the refinement	0.1071
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
191523 (current)	2017-02-04	cif/ Updating files of 1544277, 1544278, 1544279, 1544280 Original log message: Adding full bibliography for 1544277--1544280.cif.	1544277.cif
187284	2016-10-12	cif/ Adding structures of 1544277, 1544278, 1544279, 1544280 via cif-deposit CGI script.	1544277.cif