Crystallography Open Database

Information card for entry 1554905

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Structure parameters

Formula	C45 H42 F4 O7
Calculated formula	C45 H42 F4 O7
SMILES	O=C1C(F)(C(F)(F)C(=C1c1c2c(oc1c1ccc(cc1)C(C)(C)C)cc(OC)c(OC)c2)c1c2c(oc1c1ccc(cc1)C(C)(C)C)cc(OC)c(OC)c2)F
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	15.1446 ± 0.0014 Å
b	24.455 ± 0.002 Å
c	20.982 ± 0.003 Å
α	90°
β	93.45 ± 0.003°
γ	90°
Cell volume	7756.8 ± 1.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0658
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.129
Weighted residual factors for all reflections included in the refinement	0.1405
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1554905.cif
238196	2019-11-24	cif/ Adding structures of 1554905, 1554906 via cif-deposit CGI script.	1554905.cif