Crystallography Open Database

Information card for entry 7010246

Preview

Coordinates	7010246.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H51 Mo N3 O4
Calculated formula	C45 H51 Mo N3 O4
Title of publication	An investigation of 1,4,7-tri(4-alkynyl)-1,4,7-triazacyclononanes: ligand synthesis and metal co-ordination chemistry †
Authors of publication	Baker, Murray V.; Brown, David H.; Skelton, Brian W.; White, Allan H.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	24
Pages of publication	4607
a	25.283 ± 0.005 Å
b	14.986 ± 0.003 Å
c	21.337 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	8084 ± 3 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 K
Number of distinct elements	5
Space group number	45
Hermann-Mauguin space group symbol	I b a 2
Hall space group symbol	I 2 -2c
Residual factor for all reflections	0.051
Residual factor for significantly intense reflections	0.037
Weighted residual factors for all reflections	0.049
Weighted residual factors for all reflections included in the refinement	0.045
Goodness-of-fit parameter for all reflections	1.485
Goodness-of-fit parameter for all reflections included in the refinement	1.548
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.	7010246.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7010246.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7010246.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7010246.cif