Crystallography Open Database

Information card for entry 7155988

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Structure parameters

Formula	C28 H29 Cl N4 O4 S2
Calculated formula	C28 H29 Cl N4 O4 S2
Title of publication	Improved Synthesis of Symmetrically & Asymmetrically N-Substituted Pyridinophane Derivatives
Authors of publication	Wessel, Andrew J.; Schultz, Jason W.; Tang, Fenghzi; Duan, Hui; Mirica, Liviu M.
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2017
a	7.7992 ± 0.0003 Å
b	9.552 ± 0.0004 Å
c	9.6675 ± 0.0004 Å
α	90.026 ± 0.002°
β	112.759 ± 0.0017°
γ	93.5164 ± 0.0016°
Cell volume	662.65 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0651
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1312
Weighted residual factors for all reflections included in the refinement	0.1343
Goodness-of-fit parameter for all reflections included in the refinement	1.227
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155988.cif
203214	2017-11-15	cif/ Adding structures of 7155988 via cif-deposit CGI script.	7155988.cif