Crystallography Open Database

Information card for entry 7218681

Preview

Coordinates	7218681.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H70 Br Cl9 Co2 N12 O5
Calculated formula	C28 H70 Br Cl9 Co2 N12 O5
Title of publication	Stereochemistry of cage amine complexes ‒ probing the ligand conformational flexibility with hydrogen bonds
Authors of publication	Ling, Irene; Sobolev, Alexandre N.; Hashim, Rauzah; Harrowfield, Jack M.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	48
Pages of publication	11058
a	9.7649 ± 0.0004 Å
b	27.6067 ± 0.0008 Å
c	9.5645 ± 0.0004 Å
α	90°
β	117.183 ± 0.005°
γ	90°
Cell volume	2293.59 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0873
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1532
Weighted residual factors for all reflections included in the refinement	0.1622
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
180517 (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 7/21/86.	7218681.cif
128353	2014-12-06	cif/ Updating files of 7218680, 7218681, 7218682 Original log message: Adding full bibliography for 7218680--7218682.cif.	7218681.cif
126298	2014-11-06	cif/ Adding structures of 7218680, 7218681, 7218682 via cif-deposit CGI script.	7218681.cif