Crystallography Open Database

Information card for entry 4071562

Preview

Coordinates	4071562.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C138 H198 B2 F40 N O22 Zr6
Calculated formula	C138 H198 B2 F40 N O22 Zr6
Title of publication	Reactivity of B(C6F5)3with Simple Early Transition Metal Alkoxides: Alkoxide-Aryl Exchange, THF Ring-Opening, or Acetonitrile CC Coupling
Authors of publication	Lorber, Christian; Choukroun, Robert; Vendier, Laure
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	19
Pages of publication	5017
a	20.2421 ± 0.0015 Å
b	20.231 ± 0.0015 Å
c	21.0455 ± 0.0017 Å
α	90°
β	112.96 ± 0.008°
γ	90°
Cell volume	7935.7 ± 1.2 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1111
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1018
Weighted residual factors for all reflections included in the refinement	0.1191
Goodness-of-fit parameter for all reflections included in the refinement	0.869
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178604 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/15.	4071562.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4071562.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071562.cif
43920	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4071560, 4071561, 4071562, 4071563, 4071564, 4071565, 4071566 via cif-deposit CGI script.	4071562.cif