Crystallography Open Database

Information card for entry 7155285

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Structure parameters

Formula	C30 H46 B F6 N3 O
Calculated formula	C30 H46 B F6 N3 O
SMILES	F[B](F)(F)c1c(NC(=O)Nc2ccc(cc2)C(F)(F)F)cccc1.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Biasing hydrogen bond donating host systems towards chemical warfare agent recognition.
Authors of publication	Hiscock, Jennifer R.; Wells, Neil J.; Ede, Jayne A.; Gale, Philip A.; Sambrook, Mark R.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	40
Pages of publication	9560 - 9567
a	17.561 ± 0.006 Å
b	16.385 ± 0.005 Å
c	23.157 ± 0.008 Å
α	90°
β	103.246 ± 0.005°
γ	90°
Cell volume	6486 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1031
Residual factor for significantly intense reflections	0.0763
Weighted residual factors for significantly intense reflections	0.2254
Weighted residual factors for all reflections included in the refinement	0.2461
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	7155285.cif
188305	2016-11-08	cif/ Updating files of 7155284, 7155285 Original log message: Adding full bibliography for 7155284--7155285.cif.	7155285.cif
186670	2016-09-21	cif/ Adding structures of 7155284, 7155285 via cif-deposit CGI script.	7155285.cif