Crystallography Open Database

Information card for entry 4133118

Preview

Coordinates	4133118.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H38 N2 O
Calculated formula	C38 H38 N2 O
SMILES	O1C(=CC(=C2N(CCN2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)C=C1c1ccccc1)c1ccccc1
Title of publication	Pyrylenes: A New Class of Tunable, Redox-Switchable, Photoexcitable Pyrylium-Carbene Hybrids with Three Stable Redox-States.
Authors of publication	Antoni, Patrick W.; Hansmann, Max M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	44
Pages of publication	14823 - 14835
a	16.5937 ± 0.0015 Å
b	18.4373 ± 0.0017 Å
c	19.3881 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	5931.7 ± 0.9 Å³
Cell temperature	99.99 K
Ambient diffraction temperature	99.99 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0962
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1261
Weighted residual factors for all reflections included in the refinement	0.1437
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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