Crystallography Open Database

Information card for entry 4026865

Preview

Coordinates	4026865.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H56 B2 N2 O4
Calculated formula	C34 H56 B2 N2 O4
SMILES	C1(C(C)(C)OB([B]2(=C3N(C=CN3C3CCCCC3)C3CCCCC3)OC(C(C)(C)O2)(C)C)O1)(C)C.Cc1ccccc1
Title of publication	Spectroscopic and Structural Characterization of the CyNHC Adduct of B2pin2 in Solution and in the Solid State
Authors of publication	Christian Kleeberg; Andrew G. Crawford; Andrei S. Batsanov; Paul Hodgkinson; David C. Apperley; Man Sing Cheung; Zhenyang Lin; Todd B. Marder
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	785 - 789
a	10.3682 ± 0.0003 Å
b	16.4505 ± 0.0005 Å
c	19.7145 ± 0.0007 Å
α	90°
β	91.028 ± 0.001°
γ	90°
Cell volume	3362 ± 0.18 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.0701
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0932
Weighted residual factors for all reflections included in the refinement	0.1052
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
178447 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/68.	4026865.cif
80919	2013-04-11	cif/ Adding structures of 4026865 via cif-deposit CGI script.	4026865.cif