Crystallography Open Database

Information card for entry 4072389

Preview

Coordinates	4072389.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H58 B4 Cl2 N12
Calculated formula	C63 H58 B4 Cl2 N12
Title of publication	Diels−Alder Dimerization of a Boracyclohexadiene
Authors of publication	Cade, Ian A.; Hill, Anthony F.; Wagler, Jörg
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	19
Pages of publication	4844
a	10.4817 ± 0.0002 Å
b	30.2472 ± 0.0009 Å
c	16.7978 ± 0.0005 Å
α	90°
β	98.561 ± 0.002°
γ	90°
Cell volume	5266.3 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1048
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1157
Weighted residual factors for all reflections included in the refinement	0.1295
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4072389.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4072389.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072389.cif
44395	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4072389 via cif-deposit CGI script.	4072389.cif