Crystallography Open Database

Information card for entry 7716196

Preview

Coordinates	7716196.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H30 Br4 O2 P2 Zr
Calculated formula	C36 H30 Br4 O2 P2 Zr
SMILES	[Zr](Br)(Br)(Br)(Br)([O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)[O]=P(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Complexation and disproportionation of group 4 metal (alkoxy) halides with phosphine oxides.
Authors of publication	Seno, Carlotta; Pokratath, Rohan; Unniram Parambil, Ajmal Roshan; Van den Eynden, Dietger; Dhaene, Evert; Prescimone, Alessandro; De Roo, Jonathan
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	23
Pages of publication	9862 - 9873
a	9.998 ± 0.0003 Å
b	15.5366 ± 0.0005 Å
c	11.8659 ± 0.0003 Å
α	90°
β	100.875 ± 0.002°
γ	90°
Cell volume	1810.09 ± 0.09 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1117
Residual factor for significantly intense reflections	0.0938
Weighted residual factors for significantly intense reflections	0.2181
Weighted residual factors for all reflections included in the refinement	0.2455
Goodness-of-fit parameter for all reflections included in the refinement	1.091
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
293136 (current)	2024-07-05	cif/ Updating files of 7716192, 7716193, 7716194, 7716195, 7716196 Original log message: Adding full bibliography for 7716192--7716196.cif.	7716196.cif
292078	2024-05-29	cif/ Adding structures of 7716192, 7716193, 7716194, 7716195, 7716196 via cif-deposit CGI script.	7716196.cif