Crystallography Open Database

Information card for entry 1552249

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Structure parameters

Formula	C45 H65 Au B2 O P2 Si
Calculated formula	C45 H65 Au B2 O P2 Si
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	20.6988 ± 0.0005 Å
b	22.0547 ± 0.0005 Å
c	19.2806 ± 0.0005 Å
α	90°
β	92.3184 ± 0.0005°
γ	90°
Cell volume	8794.5 ± 0.4 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	7
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	0.0286
Residual factor for significantly intense reflections	0.0222
Weighted residual factors for significantly intense reflections	0.0498
Weighted residual factors for all reflections included in the refinement	0.0519
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1552249.cif
217596	2019-08-20	cif/ Adding structures of 1552244, 1552245, 1552246, 1552247, 1552248, 1552249 via cif-deposit CGI script.	1552249.cif