Crystallography Open Database

Information card for entry 4339776

Preview

Coordinates	4339776.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C138 H210 Ba3 N6 O8
Calculated formula	C138 H210 Ba3 N6 O8
Title of publication	Synthesis and structure of a molecular barium Aminebis(phenolate) and its application as an initiator for ring-opening polymerization of cyclic esters.
Authors of publication	Davidson, Matthew G.; O'Hara, Charles T; Jones, Matthew D.; Keir, Callum G.; Mahon, Mary F.; Kociok-Köhn, Gabriele
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	19
Pages of publication	7686 - 7688
a	22.909 ± 0.0004 Å
b	28.644 ± 0.0005 Å
c	21.764 ± 0.0006 Å
α	90°
β	105.005 ± 0.001°
γ	90°
Cell volume	13794.7 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0565
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.1018
Goodness-of-fit parameter for all reflections included in the refinement	1.141
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
179500 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/97.	4339776.cif
117533	2014-06-15	cif/ Adding structures of 4339776 via cif-deposit CGI script.	4339776.cif