Crystallography Open Database

Information card for entry 2012788

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Structure parameters

Chemical name	(3Z)-3-[1-(1,2-dimethyl-1H-indol-3-yl)-2,2,2-trifluoroethylidene]- 4-(tricyclo[3.3.1.1^3,7^]decylidene)dihydrofuran-2,5-dione
Formula	C26 H24 F3 N O3
Calculated formula	C26 H24 F3 N O3
SMILES	FC(F)(F)C(c1c2ccccc2n(C)c1C)=C1C(=O)OC(=O)C1=C1C2CC3CC1CC(C3)C2
Title of publication	Structural properties of a series of photochromic fluorinated indolylfulgides
Authors of publication	Wolak, Mason A.; Finn, Robert C.; Rarig Jr, Randy S.; Thomas, Craig J.; Hammond, Robert P.; Birge, Robert R.; Zubieta, Jon; Lees, Watson J.
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	7
Pages of publication	o389 - o393
a	7.721 ± 0.001 Å
b	20.737 ± 0.002 Å
c	13.496 ± 0.001 Å
α	90°
β	99.35 ± 0.01°
γ	90°
Cell volume	2132.1 ± 0.4 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.073
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.132
Weighted residual factors for all reflections included in the refinement	0.14
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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