Crystallography Open Database

Information card for entry 1519148

1519147 << 1519148 >> 1519149

Preview

Coordinates	1519148.cif

Structure parameters

Formula	C29 H46 B Mo N7 O3
Calculated formula	C29 H46 B Mo N7 O3
SMILES	[Mo]12([n]3n([BH](n4[n]1c(c(c4C)CCCC)C)n1[n]2c(c(c1C)CCCC)C)c(c(c3C)CCCC)C)(N=O)(C#[O])C#[O]
Title of publication	C29H46BMoN7O3
Authors of publication	McCleverty, Jon A.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	1994
Pages of publication	1193
a	20.314 ± 0.007 Å
b	17.215 ± 0.007 Å
c	20.601 ± 0.007 Å
α	90°
β	116.05 ± 0.03°
γ	90°
Cell volume	6472 ± 4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1204
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1087
Weighted residual factors for all reflections included in the refinement	0.1228
Goodness-of-fit parameter for all reflections included in the refinement	0.832
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519148.cif
135460	2015-04-30	cif/ Adding structures of 1519148 via cif-deposit CGI script.	1519148.cif