Crystallography Open Database

Information card for entry 1550087

Preview

Coordinates	1550087.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(+/-)1,9-Bis(4-fluorophenyl)tricyclo[3.3.1.0^2,8^]nona-3,6-dien-9-ol
Formula	C21 H16 F2 O
Calculated formula	C21 H16 F2 O
SMILES	[C@@]1(O)(C2(c3ccc(F)cc3)C=C[C@@H]3C1[C@@H]3C=C2)c1ccc(F)cc1.[C@]1(O)(C2(c3ccc(F)cc3)C=C[C@H]3C1[C@H]3C=C2)c1ccc(F)cc1
Title of publication	Shape-selective crystallisation of fluxional carbon cages.
Authors of publication	Bismillah, Aisha N.; Sturala, Jiri; Chapin, Brette M.; Yufit, Dmitry S.; Hodgkinson, Paul; McGonigal, Paul R.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	46
Pages of publication	8631 - 8636
a	9.824 ± 0.0005 Å
b	6.304 ± 0.0004 Å
c	25.0331 ± 0.0018 Å
α	90°
β	90.602 ± 0.005°
γ	90°
Cell volume	1550.23 ± 0.17 Å³
Cell temperature	370 ± 2 K
Ambient diffraction temperature	370 K
Number of distinct elements	4
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	0.1028
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1088
Weighted residual factors for all reflections included in the refinement	0.1382
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
228755 (current)	2019-11-17	cif/ Updating files of 1550083, 1550084, 1550085, 1550086, 1550087, 1550088, 1550089, 1550090, 1550091, 1550092, 1550093, 1550094 Original log message: Adding full bibliography for 1550083--1550094.cif.	1550087.cif
211580	2018-10-23	cif/ Adding structures of 1550083, 1550084, 1550085, 1550086, 1550087, 1550088, 1550089, 1550090, 1550091, 1550092, 1550093, 1550094 via cif-deposit CGI script.	1550087.cif