Crystallography Open Database

Information card for entry 4105085

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Structure parameters

Formula	C18 H44 B2 K N O6
Calculated formula	C18 H44 B2 K N O6
SMILES	[B]([NH2][BH3])(CC)(CC)CC.C1C[O]2CC[O]3CC[O]4CC[O]5CC[O]6CC[O]1[K]23456
Title of publication	Base-Promoted Ammonia Borane Hydrogen-Release
Authors of publication	Daniel W. Himmelberger; Chang Won Yoon; Martin E. Bluhm; Patrick J. Carroll; Larry G. Sneddon
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	14101 - 14110
a	11.595 ± 0.0007 Å
b	14.7764 ± 0.0009 Å
c	29.2387 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	5009.5 ± 0.5 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0459
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0892
Weighted residual factors for all reflections included in the refinement	0.0943
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4105085.cif
178796	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/50.	4105085.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4105085.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4105085.cif
30277	2011-11-11	../uploads/cif-deposit/cod/cif Adding structures of 4105085 via cif-deposit CGI script.	4105085.cif