Crystallography Open Database

Information card for entry 2242964

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Structure parameters

Chemical name	3,14-Diethyl-2,13-diaza-6,17-diazoniatricyclo[16.4.0.0^7,12^]docosane dinitrate dihydrate
Formula	C22 H50 N6 O8
Calculated formula	C22 H50 N6 O8
SMILES	O=N(=O)[O-].O.O=N(=O)[O-].O.N1[C@@H]2[C@@H]([NH2+][C@H](CCN[C@H]3[C@H]([NH2+][C@@H](CC1)CC)CCCC3)CC)CCCC2
Title of publication	Crystal structure of 3,14-diethyl-2,13-diaza-6,17-diazoniatricyclo[16.4.0.0^7,12^]docosane dinitrate dihydrate from synchrotron X-ray data
Authors of publication	Moon, Dohyun; Jeon, Sunghwan; Ryoo, Keon Sang; Choi, Jong-Ha
Journal of publication	Acta Crystallographica Section E
Year of publication	2019
Journal volume	75
Journal issue	6
Pages of publication	921 - 924
a	8.642 ± 0.0017 Å
b	16.687 ± 0.003 Å
c	9.734 ± 0.0019 Å
α	90°
β	96.46 ± 0.03°
γ	90°
Cell volume	1394.8 ± 0.5 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 2 K
Number of distinct elements	4
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	0.0723
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.2006
Weighted residual factors for all reflections included in the refinement	0.2109
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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
215651 (current)	2019-06-01	cif/ hkl/ Adding structures of 2242964 via cif-deposit CGI script.	2242964.cif 2242964.hkl