Crystallography Open Database

Information card for entry 7010245

Preview

Coordinates	7010245.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H60 B N3
Calculated formula	C48 H60 B N3
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	11.763 ± 0.001 Å
b	26.994 ± 0.003 Å
c	12.907 ± 0.001 Å
α	90°
β	90.296 ± 0.002°
γ	90°
Cell volume	4098.3 ± 0.7 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
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	0.078
Residual factor for significantly intense reflections	0.048
Weighted residual factors for all reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.058
Goodness-of-fit parameter for all reflections	1.213
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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.	7010245.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7010245.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7010245.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7010245.cif