Crystallography Open Database

Information card for entry 4023145

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Coordinates	4023145.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H42 N4 O4
Calculated formula	C46 H42 N4 O4
SMILES	c1(c2C3c4ccccc4C(c2c(nn1)c1nnc(c2C4c5ccccc5C(c12)c1c4cccc1)OC)c1c3cccc1)OC.C1CCCO1.C1CCCO1
Title of publication	Iptycene-Derived Pyridazines and Phthalazines
Authors of publication	Jean Bouffard; Robert F. Eaton; Peter Müller; Timothy M. Swager
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	10166 - 10180
a	26.0086 ± 0.0009 Å
b	8.1958 ± 0.0003 Å
c	19.5052 ± 0.0007 Å
α	90°
β	119.245 ± 0.001°
γ	90°
Cell volume	3627.8 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0489
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1239
Weighted residual factors for all reflections included in the refinement	0.1286
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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