Crystallography Open Database

Information card for entry 4030458

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Structure parameters

Formula	C17 H11 F8 N
Calculated formula	C17 H11 F8 N
SMILES	FC1(F)C23[C@@H]4N([C@@H](C=C4)C2(C1(F)F)C(F)(F)C3(F)F)Cc1ccccc1
Title of publication	Synthesis and Properties of the Strained Alkene Perfluorobicyclo[2.2.0]hex-1(4)-ene.
Authors of publication	Junk, Christopher P.; He, Yigang; Zhang, Yin; Smith, Joshua R.; Gleiter, Rolf; Kass, Steven R.; Jasinski, Jerry P.; Lemal, David M.
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	3
Pages of publication	1523 - 1532
a	12.154 ± 0.003 Å
b	9.965 ± 0.003 Å
c	12.74 ± 0.003 Å
α	90°
β	101.872 ± 0.019°
γ	90°
Cell volume	1510 ± 0.7 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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	0.1646
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.113
Weighted residual factors for all reflections included in the refinement	0.1583
Goodness-of-fit parameter for all reflections included in the refinement	0.936
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4030458.cif
178483	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/04.	4030458.cif
132937	2015-03-04	cif/ Updating files of 4030458, 4030459 Original log message: Adding full bibliography for 4030458--4030459.cif.	4030458.cif
129906	2015-01-17	cif/ Adding structures of 4030458 via cif-deposit CGI script.	4030458.cif