Crystallography Open Database

Information card for entry 7233369

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Structure parameters

Formula	C35 H55 Cl N4 O4
Calculated formula	C35 H55 Cl N4 O4
Title of publication	Halide Anion Discrimination by a Tripodal Hydroxylamine Ligand in Gas and Condensed Phases
Authors of publication	Cheisson, Thibault; Jian, Jiwen; Su, Jing; Eaton, Teresa M.; Gau, Michael; Carroll, Patrick; Batista, Enrique R.; Yang, Ping; Gibson, John K.; Schelter, Eric J.
Journal of publication	Physical Chemistry Chemical Physics
Year of publication	2019
a	16.6055 ± 0.001 Å
b	19.9177 ± 0.0014 Å
c	21.7032 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	7178.2 ± 0.8 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0506
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.0944
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7233369.cif
217508	2019-08-13	cif/ Adding structures of 7233369, 7233370, 7233371, 7233372, 7233373, 7233374 via cif-deposit CGI script.	7233369.cif