Crystallography Open Database

Information card for entry 2207026

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Coordinates	2207026.cif
Structure factors	2207026.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	N,N'-Bis(benzimidazol-1-ium-2-ylmethyl)-N,N'-bis(benzimidazol-2- ylmethyl)cyclohexane-1,2-trans-diamine bis(perchlorate) dihydrate
Formula	C38 H44 Cl2 N10 O10
Calculated formula	C38 H44 Cl2 N10 O10
SMILES	[C@@H]1(CCCC[C@@H]1N(Cc1nc2c(cccc2)[nH]1)Cc1[nH]c2ccccc2[nH+]1)N(Cc1nc2c(cccc2)[nH]1)Cc1[nH]c2ccccc2[nH+]1.[C@H]1(CCCC[C@H]1N(Cc1nc2c(cccc2)[nH]1)Cc1[nH]c2ccccc2[nH+]1)N(Cc1nc2c(cccc2)[nH]1)Cc1[nH]c2ccccc2[nH+]1.[O-]Cl(=O)(=O)=O.O.[O-]Cl(=O)(=O)=O.O.[O-]Cl(=O)(=O)=O.O.[O-]Cl(=O)(=O)=O.O
Title of publication	<i>N</i>,<i>N</i>'-Bis(benzimidazol-1-ium-2-ylmethyl)-<i>N</i>,<i>N</i>'-bis(benzimidazol-2-ylmethyl)cyclohexane-1,2-<i>trans</i>-diamine bis(perchlorate) dihydrate
Authors of publication	Li, Ji; Meng, Xiang-Gao; Liao, Zhan-Ru
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	10
Pages of publication	o3421 - o3423
a	16.4609 ± 0.001 Å
b	17.6108 ± 0.0011 Å
c	13.8677 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	4020.1 ± 0.4 Å³
Cell temperature	292 ± 2 K
Ambient diffraction temperature	292 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0675
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1657
Weighted residual factors for all reflections included in the refinement	0.1739
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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