Crystallography Open Database

Information card for entry 7246778

Preview

Coordinates	7246778.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H15 O6.5
Calculated formula	C7 H15 O6.5
Title of publication	One-bond <sup>13</sup>C-<sup>13</sup>C spin-coupling constants in saccharides: a comparison of experimental and calculated values by density functional theory using solid-state <sup>13</sup>C NMR and X-ray crystallography.
Authors of publication	Tetrault, Timothy; Meredith, Reagan J.; Yoon, Mi-Kyung; Canizares, Christopher; Oliver, Allen G.; Carmichael, Ian; Serianni, Anthony S.
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2023
Journal volume	25
Journal issue	23
Pages of publication	16048 - 16059
a	7.3472 ± 0.0002 Å
b	7.3472 ± 0.0002 Å
c	34.1458 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1843.24 ± 0.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0255
Residual factor for significantly intense reflections	0.0217
Weighted residual factors for significantly intense reflections	0.0583
Weighted residual factors for all reflections included in the refinement	0.0586
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
284979 (current)	2023-07-05	cif/ Updating files of 7246773, 7246774, 7246775, 7246776, 7246777, 7246778, 7246779 Original log message: Adding full bibliography for 7246773--7246779.cif.	7246778.cif
283708	2023-05-12	cif/ Adding structures of 7246773, 7246774, 7246775, 7246776, 7246777, 7246778, 7246779 via cif-deposit CGI script.	7246778.cif