Crystallography Open Database

Information card for entry 2011549

2011548 << 2011549 >> 2011550

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Structure parameters

Formula	C23 H23 N3 O2
Calculated formula	C23 H23 N3 O2
SMILES	O=C(Nc1ccc(cc1)C)N(c1ccc(cc1)C)C(=O)Nc1ccc(cc1)C
Title of publication	1,3,5-Tri-<i>p</i>-tolylbiuret
Authors of publication	Roh, Soo-Gyun; Jeong, Jong Hwa
Journal of publication	Acta Crystallographica Section C
Year of publication	2000
Journal volume	56
Journal issue	11
Pages of publication	e529 - e530
a	9.7626 ± 0.0006 Å
b	12.428 ± 0.0008 Å
c	16.677 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2023.4 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.067
Residual factor for significantly intense reflections	0.033
Weighted residual factors for all reflections included in the refinement	0.095
Goodness-of-fit parameter for all reflections included in the refinement	0.985
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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