Crystallography Open Database

Information card for entry 1554906

Preview

Coordinates	1554906.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H45 F4 O7
Calculated formula	C47 H45 F4 O7
SMILES	C1(C2c3c(c4cc(C(C)(C)C)ccc4c4oc5cc(c(OC)c(C6(Oc7c(C=26)cc(OC)c(OC)c7)c2ccc(C(C)(C)C)cc2)c5c34)OC)C1(F)F)(F)F.C(C)O
Title of publication	Unusual structural changes as a result of weathering benzofuran-based diarylethenes in simulated sunlight
Authors of publication	Wu, Tuoqi; Senior, James; Bremner, Glen; Finden, Jeremy; Branda, Neil R.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	12
Pages of publication	1961
a	11.4709 ± 0.0017 Å
b	13.897 ± 0.002 Å
c	14.895 ± 0.002 Å
α	107.986 ± 0.004°
β	112.427 ± 0.004°
γ	96.387 ± 0.005°
Cell volume	2015.5 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1248
Residual factor for significantly intense reflections	0.0777
Weighted residual factors for significantly intense reflections	0.2288
Weighted residual factors for all reflections included in the refinement	0.2729
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
238196 (current)	2019-11-24	cif/ Adding structures of 1554905, 1554906 via cif-deposit CGI script.	1554906.cif