Crystallography Open Database

Information card for entry 1550085

Preview

Coordinates	1550085.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(+/-)1,9-Bis(4-anisyl)tricyclo[3.3.1.0^2,8^]nona-3,6-dien-9-ol
Formula	C23 H22 O3
Calculated formula	C23 H22 O3
SMILES	O[C@]1(c2ccc(OC)cc2)C2(c3ccc(OC)cc3)[C@@H]3C=CC1C=C[C@H]23.O[C@@]1(c2ccc(OC)cc2)C2(c3ccc(OC)cc3)[C@H]3C=CC1C=C[C@@H]23
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	13.9193 ± 0.0008 Å
b	9.2488 ± 0.0003 Å
c	15.1658 ± 0.0007 Å
α	90°
β	111.938 ± 0.006°
γ	90°
Cell volume	1811.02 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.0878
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1158
Weighted residual factors for all reflections included in the refinement	0.1374
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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.	1550085.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.	1550085.cif