Crystallography Open Database

Information card for entry 1544279

Preview

Coordinates	1544279.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H22 Cl6 I2 P2
Calculated formula	C14 H22 Cl6 I2 P2
SMILES	I[P+]12P(CC(=C(C1)C)C)CC(=C(C2)C)C.[I-].ClC(Cl)Cl.ClC(Cl)Cl
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	23.5655 ± 0.0016 Å
b	10.2998 ± 0.0007 Å
c	20.9628 ± 0.0014 Å
α	90°
β	98.051 ± 0.002°
γ	90°
Cell volume	5037.9 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0248
Residual factor for significantly intense reflections	0.0204
Weighted residual factors for significantly intense reflections	0.0482
Weighted residual factors for all reflections included in the refinement	0.0503
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
191523 (current)	2017-02-04	cif/ Updating files of 1544277, 1544278, 1544279, 1544280 Original log message: Adding full bibliography for 1544277--1544280.cif.	1544279.cif
187284	2016-10-12	cif/ Adding structures of 1544277, 1544278, 1544279, 1544280 via cif-deposit CGI script.	1544279.cif