Crystallography Open Database

Information card for entry 4025148

Preview

Coordinates	4025148.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H53 N11 O13
Calculated formula	C33 H53 N11 O13
SMILES	O=C1NCCN2CCNC(=O)c3nc(C(=O)NCCN(CCNC(=O)c4nc1ccc4)CCNC(=O)c1nc(C(=O)NCC2)ccc1)ccc3.O.O.O.O.O.O.O
Title of publication	Fluoride: Solution- and Solid-State Structural Binding Probe
Authors of publication	Sung Ok Kang; Victor W. Day; Kristin Bowman-James
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	277 - 283
a	10.3691 ± 0.0005 Å
b	10.4155 ± 0.0005 Å
c	11.0993 ± 0.0005 Å
α	64.144 ± 0.001°
β	71.293 ± 0.001°
γ	63.249 ± 0.001°
Cell volume	951.65 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0446
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.1136
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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