Crystallography Open Database

Information card for entry 4339918

Preview

Coordinates	4339918.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H36 Br2 Cl2 N3 O V
Calculated formula	C28 H36 Br2 Cl2 N3 O V
SMILES	Br[V]123(Br)Oc4c(C[N]2(Cc2[n]1cccc2)Cc1[n]3cccc1)cc(cc4C(C)(C)C)C(C)(C)C.ClCCl
Title of publication	Synthesis and reactivity of metal complexes supported by the tetradentate monoanionic ligand bis(2-picolyl)(2-hydroxy-3,5-di-tert-butylbenzyl)amide (BPPA).
Authors of publication	Chomitz, Wayne A.; Minasian, Stefan G.; Sutton, Andrew D.; Arnold, John
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	17
Pages of publication	7199 - 7209
a	9.1303 ± 0.0007 Å
b	27.55 ± 0.002 Å
c	12.3044 ± 0.0009 Å
α	90°
β	93.26 ± 0.001°
γ	90°
Cell volume	3090 ± 0.4 Å³
Cell temperature	120.2 K
Number of distinct elements	7
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	0.0765
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for all reflections	0.057
Weighted residual factors for all reflections included in the refinement	0.053
Goodness-of-fit parameter for all reflections included in the refinement	2.05
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4339918.cif
117612	2014-06-15	cif/ Adding structures of 4339918 via cif-deposit CGI script.	4339918.cif