Crystallography Open Database

Information card for entry 7216488

Preview

Coordinates	7216488.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	aquodonitro[(±)-2,7,12-tripropoxy-3,8,13-tris(4-pyridylcarboxy)- 10,15-dihydro-5H-tribenzo[a,d,g]cyclononene]cadmium(II) diethylether dimethylformamide clathrate
Formula	C106 H118 Cd2 N12 O35
Calculated formula	C106 H114 Cd2 N12 O35
Title of publication	Tuning the coordination chemistry of cyclotriveratrylene ligand pairs through alkyl chain aggregation
Authors of publication	Henkelis, James J.; Hardie, Michaele J.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	35
Pages of publication	8138
a	38.7 ± 0.003 Å
b	9.6729 ± 0.001 Å
c	38.853 ± 0.004 Å
α	90°
β	111.954 ± 0.004°
γ	90°
Cell volume	13490 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.1749
Residual factor for significantly intense reflections	0.1335
Weighted residual factors for significantly intense reflections	0.385
Weighted residual factors for all reflections included in the refinement	0.4291
Goodness-of-fit parameter for all reflections included in the refinement	1.617
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
180495 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/64.	7216488.cif
123384	2014-09-08	cif/ Updating files of 7216487, 7216488, 7216489, 7216490 Original log message: Adding full bibliography for 7216487--7216490.cif.	7216488.cif
116413	2014-06-11	cif/ Adding structures of 7216487, 7216488, 7216489, 7216490 via cif-deposit CGI script.	7216488.cif