Crystallography Open Database

Information card for entry 8104820

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Coordinates	8104820.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,2-bis(2-benzimidazyl)-1,2,-dihydroxyethane 3-(2-benzimidazyl)-2,3-dihydroxy-propane-<i>ortho</i>-amino-anilide co-crystallizate
Chemical name	1,2-bis(2-benzimidazyl)-1,2,-dihydroxyethane 3-(2-benzimidazyl)-2,3-dihydroxy-propane-<i>ortho</i>-amino-anilide co-crystallizate
Formula	C32 H30 N8 O5
Calculated formula	C32 H30 N8 O5
SMILES	O[C@@H](c1nc2c([nH]1)cccc2)[C@@H](O)c1nc2c([nH]1)cccc2.O[C@@H](c1nc2c([nH]1)cccc2)[C@@H](O)C(=O)Nc1c(N)cccc1
Title of publication	The crystal structure of 1,2-bis(1H-benzo[d]imidazol-2-yl)ethane-1,2-diol — N-(2-aminophenyl)-3-(1H-benzo[d]imidazol-2-yl)-2,3-dihydroxypropanamide (1/1), C32H30N8O5
Authors of publication	Clark, Candyce R.; Hosten, Eric C.; Betz, Richard
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	2
Pages of publication	325 - 327
a	9.1258 ± 0.0004 Å
b	10.6225 ± 0.0005 Å
c	30.187 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2926.3 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0791
Weighted residual factors for all reflections included in the refinement	0.0837
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
273868 (current)	2022-03-21	cif/ Adding structures of 8104820 via cif-deposit CGI script.	8104820.cif