Crystallography Open Database

Information card for entry 4123179

Preview

Coordinates	4123179.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H14 B4 N4
Calculated formula	C4 H16 B4 N4
SMILES	[BH]12[NH]3[BH]4C[NH]5[BH](C3)[NH]2C[BH]5[NH]4C1
Title of publication	Bis-BN Cyclohexane: A Remarkably Kinetically Stable Chemical Hydrogen Storage Material.
Authors of publication	Chen, Gang; Zakharov, Lev N.; Bowden, Mark E.; Karkamkar, Abhijeet J.; Whittemore, Sean M.; Garner, 3rd, Edward B; Mikulas, Tanya C.; Dixon, David A.; Autrey, Tom; Liu, Shih-Yuan
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	1
Pages of publication	134 - 137
a	7.5022 ± 0.0007 Å
b	11.7006 ± 0.0011 Å
c	10.0035 ± 0.0009 Å
α	90°
β	90.536 ± 0.003°
γ	90°
Cell volume	878.07 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0374
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.0962
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
179033 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/31.	4123179.cif
130662	2015-02-04	cif/ Updating files of 4123178, 4123179, 4123180, 4123181 Original log message: Adding full bibliography for 4123178--4123181.cif.	4123179.cif
129167	2014-12-30	cif/ Adding structures of 4123179 via cif-deposit CGI script.	4123179.cif