Crystallography Open Database

Information card for entry 8104765

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Coordinates	8104765.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3,3'-((carbonylbis(azanediyl))bis(ethane-2,1-diyl))bis(1- methyl-1H-benzo[d]imidazol-3-ium) tetrafluoroborate monohydrate
Formula	C21 H28 B2 F8 N6 O2
Calculated formula	C21 H28 B2 F8 N6 O2
Title of publication	The crystal structure of 3,3′-((carbonylbis(azanediyl))bis(ethane-2,1-diyl)) bis(1-methyl-1H-benzo[d]imidazol-3-ium) tetrafluoroborate monohydrate, C21H28N6O3B2F8
Authors of publication	Dong, Zhi-Yun; Xi, Fu-Gui; Xu, Xing-Yu
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	3
Pages of publication	553 - 555
a	17.7949 ± 0.0019 Å
b	9.3979 ± 0.001 Å
c	15.3455 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2566.3 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.1014
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1515
Weighted residual factors for all reflections included in the refinement	0.1846
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273725 (current)	2022-03-16	cif/ Adding structures of 8104765 via cif-deposit CGI script.	8104765.cif