Crystallography Open Database

Information card for entry 7224567

Preview

Coordinates	7224567.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ofer10
Chemical name	semiaza-glycoluril
Formula	C12 H20 F3 N5 O4 S
Calculated formula	C12 H20 F3 N5 O4 S
Title of publication	Enhanced anion binding by heteroatom replacement in bambusurils.
Authors of publication	Solel, Ephrath; Singh, Mandeep; Reany, Ofer; Keinan, Ehud
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2016
Journal volume	18
Journal issue	19
Pages of publication	13180 - 13185
a	6.477 ± 0.0005 Å
b	10.584 ± 0.0011 Å
c	12.778 ± 0.0014 Å
α	85.883 ± 0.005°
β	86.565 ± 0.006°
γ	75.6 ± 0.006°
Cell volume	845.45 ± 0.15 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	0.0892
Residual factor for significantly intense reflections	0.0834
Weighted residual factors for significantly intense reflections	0.2142
Weighted residual factors for all reflections included in the refinement	0.224
Goodness-of-fit parameter for all reflections included in the refinement	1.208
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/7224567.html