Crystallography Open Database

Information card for entry 4504792

Preview

Coordinates	4504792.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H99 N3 O6
Calculated formula	C51 H99 N3 O6
Title of publication	Supramolecular Hydrogen Bond Isomerism in Organic Salts: A Transition from 0D to 1D
Authors of publication	Trivedi, Darshak R.; Dastidar, Parthasarathi
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	4
Pages of publication	1022
a	23.767 ± 0.0016 Å
b	8.4456 ± 0.0006 Å
c	25.2049 ± 0.0017 Å
α	90°
β	96.288 ± 0.001°
γ	90°
Cell volume	5028.9 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0876
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for significantly intense reflections	0.1717
Weighted residual factors for all reflections included in the refinement	0.1945
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4504792.html