Crystallography Open Database

Information card for entry 1515606

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Structure parameters

Formula	C37 H113 B4 N9 O Si12
Calculated formula	C37 H113 B4 N9 O Si12
SMILES	B(NBN([Si](C)(C)C)[Si](C)(C)N([Si](C)(C)C)[Si](C)(C)C)(NBN([Si](C)(C)C)[Si](C)(C)N([Si](C)(C)C)[Si](C)(C)C)NBN([Si](C)(C)C)[Si](C)(C)N([Si](C)(C)C)[Si](C)(C)C.O1CCCC1
Title of publication	Group 13 BN dehydrocoupling reagents, similar to transition metal catalysts but with unique reactivity
Authors of publication	Hansmann, Max M.; Melen, Rebecca L.; Wright, Dominic S.
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	8
Pages of publication	1554
a	29.3467 ± 0.0005 Å
b	29.3467 ± 0.0005 Å
c	14.9405 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	11143.3 ± 0.4 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.1667
Residual factor for significantly intense reflections	0.1235
Weighted residual factors for significantly intense reflections	0.3072
Weighted residual factors for all reflections included in the refinement	0.3335
Goodness-of-fit parameter for all reflections included in the refinement	2.198
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.	1515606.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.	1515606.cif
111879	2014-04-28	cif/ Adding structures of 1515603, 1515604, 1515605, 1515606 via cif-deposit CGI script.	1515606.cif