Crystallography Open Database

Information card for entry 1552246

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Structure parameters

Formula	C56 H76 Au B2 K O10 P2
Calculated formula	C56 H76 Au B2 K O10 P2
SMILES	[B]12(c3ccccc3[B](c3ccccc13)(c1c([P]([Au][P](c3c2cccc3)(C(C)C)C(C)C)(C(C)C)C(C)C)cccc1)OC=[O]1)OC=[O][K]123456[O]7CC[O]5CC[O]3CC[O]6CC[O]2CC[O]4CC7.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	9.4884 ± 0.0003 Å
b	16.6011 ± 0.0005 Å
c	18.4187 ± 0.0005 Å
α	82.1272 ± 0.0005°
β	83.3368 ± 0.0005°
γ	81.827 ± 0.0005°
Cell volume	2830.91 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0221
Residual factor for significantly intense reflections	0.0191
Weighted residual factors for significantly intense reflections	0.0427
Weighted residual factors for all reflections included in the refinement	0.0439
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	1552246.cif
217596	2019-08-20	cif/ Adding structures of 1552244, 1552245, 1552246, 1552247, 1552248, 1552249 via cif-deposit CGI script.	1552246.cif