Crystallography Open Database

Information card for entry 7121026

Preview

Coordinates	7121026.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H66 Cl4 Ni P4
Calculated formula	C76 H66 Cl4 Ni P4
SMILES	[Ni]([P]1(Cl)C2c3ccccc3C1c1ccccc21)([P]1(Cl)C2c3ccccc3C1c1ccccc21)([P]1(Cl)C2c3ccccc3C1c1ccccc21)[P]1(Cl)C2c3ccccc3C1c1ccccc21.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.CCCCC
Title of publication	Mild electrochemical synthesis of metal phosphides with dibenzo-7-phosphanorbornadiene derivatives: mechanistic insights and application to proton reduction in water.
Authors of publication	Shida, Naoki; Buss, Joshua A.; Agapie, Theodor
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	7
Pages of publication	767 - 770
a	15.3354 ± 0.0008 Å
b	26.2108 ± 0.0016 Å
c	16.4415 ± 0.001 Å
α	90°
β	103.332 ± 0.002°
γ	90°
Cell volume	6430.6 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0709
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1283
Weighted residual factors for all reflections included in the refinement	0.1373
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
228400 (current)	2019-11-17	cif/ Updating files of 7121026, 7121027, 7121028 Original log message: Adding full bibliography for 7121026--7121028.cif.	7121026.cif
206489	2018-02-18	cif/7 Fixing some Z values and formulae	7121026.cif
204431	2017-12-21	cif/ Adding structures of 7121026, 7121027, 7121028 via cif-deposit CGI script.	7121026.cif