Crystallography Open Database

Information card for entry 8104897

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Coordinates	8104897.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Phenarsazine chloride acetic acid solvate
Formula	C14 H13 As Cl N O2
Calculated formula	C14 H13 As Cl N O2
SMILES	[As]1(c2c(Nc3c1cccc3)cccc2)Cl.OC(=O)C
Title of publication	Crystal structure of phenarsazine chloride acetic acid solvate, C14H13AsClNO2
Authors of publication	Averdunk, Arthur; Hosten, Eric C.; Betz, Richard
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	1
Pages of publication	113 - 115
a	7.718 ± 0.0007 Å
b	8.219 ± 0.0007 Å
c	11.962 ± 0.001 Å
α	87.438 ± 0.004°
β	73.45 ± 0.004°
γ	72.167 ± 0.004°
Cell volume	691.66 ± 0.11 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0239
Residual factor for significantly intense reflections	0.0203
Weighted residual factors for significantly intense reflections	0.0524
Weighted residual factors for all reflections included in the refinement	0.0541
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
274036 (current)	2022-03-28	cif/ Adding structures of 8104897 via cif-deposit CGI script.	8104897.cif