Crystallography Open Database

Information card for entry 1550086

Preview

Coordinates	1550086.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(C2([C@H]3[C@@H]2C=CC1C=C3)c1ccc(OC)cc1)c1ccc(OC)cc1.O[C@]1(C2([C@@H]3[C@H]2C=CC1C=C3)c1ccc(OC)cc1)c1ccc(OC)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	13.5882 ± 0.0007 Å
b	9.2068 ± 0.0005 Å
c	14.8687 ± 0.0008 Å
α	90°
β	111.294 ± 0.0018°
γ	90°
Cell volume	1733.14 ± 0.16 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.0487
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1017
Weighted residual factors for all reflections included in the refinement	0.107
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	1550086.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.	1550086.cif