Crystallography Open Database

Information card for entry 4085559

Preview

Coordinates	4085559.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H37 Ba1.5 O2
Calculated formula	C29 H37 Ba1.5 O2
Title of publication	Dibenzylstrontium and -barium: Simple Molecules with Complex Structures
Authors of publication	Izod, Keith; Waddell, Paul G.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	12
Pages of publication	2726
a	26.5531 ± 0.0008 Å
b	8.97743 ± 0.00015 Å
c	26.8011 ± 0.0009 Å
α	90°
β	123.613 ± 0.005°
γ	90°
Cell volume	5320.6 ± 0.4 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 0.1 K
Number of distinct elements	4
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	0.0384
Residual factor for significantly intense reflections	0.0263
Weighted residual factors for significantly intense reflections	0.0444
Weighted residual factors for all reflections included in the refinement	0.0485
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
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.	4085559.cif
140192	2015-07-05	cif/ Updating files of 4085558, 4085559 Original log message: Adding full bibliography for 4085558--4085559.cif.	4085559.cif
132442	2015-02-26	cif/ Adding structures of 4085558, 4085559 via cif-deposit CGI script.	4085559.cif