Crystallography Open Database

Information card for entry 2242149

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Structure parameters

Chemical name	1,4,8,11-Tetraazoniacyclotetradecane bis(dichromate) monohydrate
Formula	C10 H30 Cr4 N4 O15
Calculated formula	C10 H30 Cr4 N4 O15
SMILES	C1[NH2+]CCC[NH2+]CC[NH2+]CCC[NH2+]C1.O([Cr](=O)(=O)[O-])[Cr](=O)(=O)[O-].O([Cr](=O)(=O)[O-])[Cr](=O)(=O)[O-].O
Title of publication	Crystal structure of 1,4,8,11-tetraazoniacyclotetradecane bis(dichromate) monohydrate from synchrotron data
Authors of publication	Moon, Dohyun; Choi, Jong-Ha
Journal of publication	Acta Crystallographica Section E
Year of publication	2017
Journal volume	73
Journal issue	5
Pages of publication	755 - 758
a	10.428 ± 0.002 Å
b	13.961 ± 0.002 Å
c	15.49 ± 0.002 Å
α	90°
β	94.671 ± 0.003°
γ	90°
Cell volume	2247.6 ± 0.6 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
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	0.0434
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.1201
Weighted residual factors for all reflections included in the refinement	0.1237
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	0.61 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
199124 (current)	2017-07-25	cif/ hkl/ Adding structures of 2242149 via cif-deposit CGI script.	2242149.cif 2242149.hkl