Crystallography Open Database

Information card for entry 2021873

2021872 << 2021873 >> 2021874

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Coordinates	2021873.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Diisopropylammonium-Diphenylmethylnitronate
Formula	C19 H26 N2 O2
Calculated formula	C19 H26 N2 O2
SMILES	N(=O)([O-])=C(c1ccccc1)c1ccccc1.[NH2+](C(C)C)C(C)C
Title of publication	Diisopropylammonium diphenylmethylnitronate at 200K
Authors of publication	Sievert, M.; Nagel, N.; Bock, H.; Dienelt, R.
Journal of publication	Acta Crystallographica Section C Crystal Structure Communications
Year of publication	1999
Journal volume	55
Journal issue	7
Pages of publication	1147
a	9.198 ± 0.001 Å
b	10.559 ± 0.001 Å
c	10.593 ± 0.001 Å
α	68.94 ± 0.01°
β	79.01 ± 0.01°
γ	67.41 ± 0.01°
Cell volume	884.78 ± 0.17 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0767
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for all reflections	0.1142
Weighted residual factors for significantly intense reflections	0.0965
Goodness-of-fit parameter for all reflections	1.022
Goodness-of-fit parameter for significantly intense reflections	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
246033 (current)	2019-12-26	cif/ Adding structures of 2021873 via cif-deposit CGI script.	2021873.cif