Crystallography Open Database

Information card for entry 7127399

Preview

Coordinates	7127399.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H45 Au B2 O P2
Calculated formula	C36 H45 Au B2 O P2
SMILES	[Au]12[B]3(c4c([B](O)(c5c3cccc5)c3c(cccc3)[P]1(C(C)C)C(C)C)cccc4)c1c(cccc1)[P]2(C(C)C)C(C)C
Title of publication	H<sub>2</sub> evolution from H<sub>2</sub>O via O-H oxidative addition across a 9,10-diboraanthracene.
Authors of publication	Taylor, Jordan W.; Harman, W. Hill
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	89
Pages of publication	13804 - 13807
a	19.5549 ± 0.0003 Å
b	17.1275 ± 0.0003 Å
c	19.6848 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	6592.96 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0203
Residual factor for significantly intense reflections	0.0148
Weighted residual factors for significantly intense reflections	0.0344
Weighted residual factors for all reflections included in the refinement	0.0369
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
260655 (current)	2021-01-07	cif/ Updating files of 7127396, 7127397, 7127398, 7127399 Original log message: Adding full bibliography for 7127396--7127399.cif.	7127399.cif
258258	2020-10-09	cif/ Adding structures of 7127396, 7127397, 7127398, 7127399 via cif-deposit CGI script.	7127399.cif