Crystallography Open Database

Information card for entry 1506872

Preview

Coordinates	1506872.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H56 B2 N2
Calculated formula	C44 H56 B2 N2
Title of publication	Synthesis and first molecular structure of a bis-2-spiro-1-boraadamantane derivative.
Authors of publication	Wagner, Carl E.; Shea, Kenneth J.
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	3
Pages of publication	313 - 316
a	12.0028 ± 0.0009 Å
b	11.6863 ± 0.0008 Å
c	13.3982 ± 0.001 Å
α	90°
β	107.782 ± 0.001°
γ	90°
Cell volume	1789.6 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0738
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.1284
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
176729 (current)	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.	1506872.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506872.cif
51510	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506872 via cif-deposit CGI script.	1506872.cif