Crystallography Open Database

Information card for entry 1505287

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Structure parameters

Formula	C42 H54 Cl2 N6 O20
Calculated formula	C42 H54 Cl2 N6 O20
Title of publication	New bis(benzimidazole) cations for threading through dibenzo-24-crown-8.
Authors of publication	Li, Liwei; Clarkson, Guy J.
Journal of publication	Organic letters
Year of publication	2007
Journal volume	9
Journal issue	3
Pages of publication	497 - 500
a	8.9434 ± 0.0004 Å
b	11.1496 ± 0.0006 Å
c	12.0657 ± 0.0006 Å
α	81.761 ± 0.001°
β	80.448 ± 0.001°
γ	77.741 ± 0.001°
Cell volume	1152.09 ± 0.1 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0676
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1023
Weighted residual factors for all reflections included in the refinement	0.1088
Goodness-of-fit parameter for all reflections included in the refinement	0.908
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1505287.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505287.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505287.cif
45489	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505285, 1505286, 1505287, 1505288, 1505289, 1505290, 1505291 via cif-deposit CGI script.	1505287.cif