Crystallography Open Database

Information card for entry 4107573

Preview

Coordinates	4107573.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H50 B2 N4
Calculated formula	C42 H50 B2 N4
SMILES	[BH](=[BH]=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=C1N(c2c(cc(cc2C)C)C)C=CN1c1c(cc(cc1C)C)C
Title of publication	Planar, Twisted, and Trans-Bent: Conformational Flexibility of Neutral Diborenes
Authors of publication	Yuzhong Wang; Brandon Quillian; Pingrong Wei; Yaoming Xie; Chaitanya S. Wannere; R. Bruce King; Henry F. Schaefer; Paul V. R. Schleyer; Gregory H. Robinson
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	3298 - 3299
a	12.7212 ± 0.0019 Å
b	11.4045 ± 0.0017 Å
c	14.332 ± 0.002 Å
α	90°
β	114.377 ± 0.002°
γ	90°
Cell volume	1893.9 ± 0.5 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
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	0.1136
Residual factor for significantly intense reflections	0.0692
Weighted residual factors for significantly intense reflections	0.1982
Weighted residual factors for all reflections included in the refinement	0.2393
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
178821 (current)	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 4/10/75.	4107573.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107573.cif
55259	2012-05-04	cif/ Adding structures of 4107573 via cif-deposit CGI script.	4107573.cif