Crystallography Open Database

Information card for entry 1512748

Preview

Coordinates	1512748.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H54 Ba N4 O2
Calculated formula	C44 H54 Ba N4 O2
SMILES	[Ba]([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)(Oc1c(cccc1C(C)C)C(C)C)(Oc1c(cccc1C(C)C)C(C)C)[n]1ccccc1
Title of publication	Synthesis and characterization of the heavy alkaline earth aryloxide congeners
Authors of publication	Timothy J. Boyle; Leigh Anna M. Steele; Alia Saad
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	394
Pages of publication	259 - 268
a	14.7712 ± 0.0011 Å
b	17.8407 ± 0.0014 Å
c	17.6205 ± 0.0014 Å
α	90°
β	104.578 ± 0.001°
γ	90°
Cell volume	4494 ± 0.6 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
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	0.053
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.1156
Weighted residual factors for all reflections included in the refinement	0.1288
Goodness-of-fit parameter for all reflections included in the refinement	0.869
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	1512748.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512748.cif
90824	2013-11-19	cif/ Adding structures of 1512748 via cif-deposit CGI script.	1512748.cif