Crystallography Open Database

Information card for entry 2005255

2005254 << 2005255 >> 2005256

Preview

Coordinates	2005255.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Dicyano[4-benzoyl-5,5-dimethyl-2-phenyl-1-azacyclopenta-1,3-diene-1-ium-1-yl] methanide
Formula	C22 H17 N3 O
Calculated formula	C22 H17 N3 O
SMILES	O=C(c1ccccc1)C1=CC(=N(C1(C)C)=C(C#N)C#N)c1ccccc1
Title of publication	Dicyano(7,7-dimethyl-2,5-di-<i>p</i>-tolyl-3,4-diazabicyclo[4.1.0]hepta-2,4-dien-3-ium-3-yl)methanide and (4-Benzoyl-5,5-dimethyl-2-phenyl-1-azacyclopenta-1,3-dien-1-ium-1-yl)dicyanomethanide, Two Stable Azomethine Ylides
Authors of publication	Breu, J.; Range, K.-J.; Riebel, P.; Weber, A.; Sauer, J.
Journal of publication	Acta Crystallographica Section C
Year of publication	1996
Journal volume	52
Journal issue	8
Pages of publication	2053 - 2056
a	8.978 ± 0.001 Å
b	9.367 ± 0.001 Å
c	12.043 ± 0.002 Å
α	76.54 ± 0.01°
β	76.58 ± 0.01°
γ	63.662 ± 0.009°
Cell volume	873 ± 0.2 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 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	0.0638
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for all reflections	0.0714
Weighted residual factors for significantly intense reflections	0.0652
Goodness-of-fit parameter for all reflections	0.839
Goodness-of-fit parameter for significantly intense reflections	0.969
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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