Crystallography Open Database

Information card for entry 2006615

2006614 << 2006615 >> 2006616

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Structure parameters

Chemical name	1,3-Bis-(2,4,6-Triphenyl-pyrimidin-5-yl)-urea
Formula	C48 H38 N6 O2
Calculated formula	C48 H38 N6 O2
SMILES	O=C(Nc1c(nc(nc1c1ccccc1)c1ccccc1)c1ccccc1)Nc1c(nc(nc1c1ccccc1)c1ccccc1)c1ccccc1.CC(=O)C
Title of publication	1,3-Bis(2,4,6-triphenylpyrimidin-5-yl)urea‒Acetone (1/1) at 133K
Authors of publication	Bolte, Michael
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	10
Pages of publication	IUC9700015
a	25.4066 ± 0.0003 Å
b	20.9992 ± 0.0001 Å
c	15.2026 ± 0.0002 Å
α	90°
β	109.024 ± 0.001°
γ	90°
Cell volume	7667.87 ± 0.15 Å³
Cell temperature	133 K
Ambient diffraction temperature	133 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	0.0504
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for all reflections	0.1036
Weighted residual factors for significantly intense reflections	0.0954
Goodness-of-fit parameter for all reflections	1.046
Goodness-of-fit parameter for significantly intense reflections	1.057
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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