Crystallography Open Database

Information card for entry 7000496

Preview

Coordinates	7000496.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound 5
Formula	C100 H124 Cr2 N6 O8
Calculated formula	C100 H118 Cr2 N6 O8
Title of publication	New structural motifs in chromium(iii) calix[4 and 6]arene chemistry
Authors of publication	Redshaw, Carl; Homden, Damien; Hughes, David L.; Wright, Joseph A.; Elsegood, Mark R. J.
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	7
Pages of publication	1231 - 1242
a	12.3898 ± 0.0014 Å
b	12.7624 ± 0.0014 Å
c	16.6603 ± 0.0018 Å
α	71.368 ± 0.003°
β	85.835 ± 0.003°
γ	64.781 ± 0.002°
Cell volume	2252.2 ± 0.4 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1131
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.128
Weighted residual factors for all reflections included in the refinement	0.1494
Goodness-of-fit parameter for all reflections included in the refinement	0.936
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
179682 (current)	2016-03-24	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/04.	7000496.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7000496.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7000496.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7000496.cif