Crystallography Open Database

Information card for entry 1571470

Preview

Coordinates	1571470.cif
Original IUCr paper	HTML

Structure parameters

Common name	Ethidium benzoate methanol monosolvate
Chemical name	8-Amino-5-ethyl-6-phenylphenanthridin-5-ium benzoate methanol monosolvate
Formula	C29 H29 N3 O3
Calculated formula	C29 H29 N3 O3
SMILES	[n+]1(c2c(c3c(cc(N)cc3)c1c1ccccc1)ccc(N)c2)CC.[O-]C(=O)c1ccccc1.OC
Title of publication	Ethidium benzoate methanol monosolvate
Authors of publication	Shimazaki, Runa; Sadakiyo, Masaaki
Journal of publication	IUCrData
Year of publication	2024
Journal volume	9
Journal issue	4
Pages of publication	x240302
a	22.0407 ± 0.0006 Å
b	12.4642 ± 0.0003 Å
c	18.0706 ± 0.0005 Å
α	90°
β	107.495 ± 0.001°
γ	90°
Cell volume	4734.7 ± 0.2 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0688
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.139
Weighted residual factors for all reflections included in the refinement	0.1504
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
300370 (current)	2025-07-05	Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	1571470.cif
291294	2024-04-19	cif/ Adding structures of 1571470 via cif-deposit CGI script.	1571470.cif