Crystallography Open Database

Information card for entry 1552244

Preview

Structure parameters

Formula	C42 H51 Au B2 P2
Calculated formula	C42 H51 Au B2 P2
SMILES	[Au]12[B]3(c4ccccc4[BH](c4ccccc34)c3c(cccc3)[P]2(C(C)C)C(C)C)c2c(cccc2)[P]1(C(C)C)C(C)C.c1ccccc1
Title of publication	CO2 reduction with protons and electrons at a boron-based reaction center
Authors of publication	Taylor, Jordan W.; McSkimming, Alex; Essex, Laura A.; Harman, W. Hill
Journal of publication	Chemical Science
Year of publication	2019
a	13.6605 ± 0.0002 Å
b	18.5231 ± 0.0003 Å
c	14.7583 ± 0.0002 Å
α	90°
β	97.9128 ± 0.0005°
γ	90°
Cell volume	3698.81 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0203
Residual factor for significantly intense reflections	0.0161
Weighted residual factors for significantly intense reflections	0.0373
Weighted residual factors for all reflections included in the refinement	0.0386
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552244.cif
217596	2019-08-20	cif/ Adding structures of 1552244, 1552245, 1552246, 1552247, 1552248, 1552249 via cif-deposit CGI script.	1552244.cif