Crystallography Open Database

Information card for entry 2231357

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Structure parameters

Common name	1-(2-Ureidoethyl)quinolinium tetraphenylborate
Chemical name	1-[2-(carbamoylamino)ethyl]quinolinium tetraphenylboranuide
Formula	C36 H34 B N3 O
Calculated formula	C36 H34 B N3 O
SMILES	[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.NC(=O)NCC[n+]1cccc2c1cccc2
Title of publication	1-(2-Ureidoethyl)quinolinium tetraphenylborate
Authors of publication	Dong, Zhi-Yun; Yang, Yu; Gao, Guo-Hua
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	8
Pages of publication	o2031
a	25.5434 ± 0.0011 Å
b	18.7954 ± 0.0008 Å
c	12.0837 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	5801.4 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	41
Hermann-Mauguin space group symbol	A b a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0342
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.065
Weighted residual factors for all reflections included in the refinement	0.0697
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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