Crystallography Open Database

Information card for entry 1544280

Preview

Coordinates	1544280.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H46 Ni O2 P2
Calculated formula	C27 H46 Ni O2 P2
SMILES	[Ni]12([P]3(CC(=C(C[P]1(CC(=C(C3)C)C)C1CCCCC1)C)C)C1CCCCC1)OC(=O)CC2
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	9.6408 ± 0.0009 Å
b	12.6202 ± 0.0012 Å
c	22.256 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2707.9 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.061
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1111
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
191523 (current)	2017-02-04	cif/ Updating files of 1544277, 1544278, 1544279, 1544280 Original log message: Adding full bibliography for 1544277--1544280.cif.	1544280.cif
187284	2016-10-12	cif/ Adding structures of 1544277, 1544278, 1544279, 1544280 via cif-deposit CGI script.	1544280.cif