Crystallography Open Database

Information card for entry 1516560

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Structure parameters

Formula	C76 H100 B4 Mn4 N8 O8
Calculated formula	C76 H100 B4 Mn4 N8 O8
Title of publication	Isolation of the key intermediates of base-promoted borylene–carbonyl coupling reactions
Authors of publication	Braunschweig, Holger; Kramer, Thomas; Radacki, Krzysztof; Shang, Rong; Siedler, Eva; Werner, Christine
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	6
Pages of publication	2271
a	15.2676 ± 0.0007 Å
b	8.5852 ± 0.0004 Å
c	15.8554 ± 0.0007 Å
α	90°
β	113.848 ± 0.001°
γ	90°
Cell volume	1900.81 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0302
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.07
Weighted residual factors for all reflections included in the refinement	0.0718
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1516560.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516560.cif
116030	2014-06-06	cif/ Adding structures of 1516555, 1516556, 1516557, 1516558, 1516559, 1516560, 1516561, 1516562 via cif-deposit CGI script.	1516560.cif