Crystallography Open Database

Information card for entry 4119744

4119743 << 4119744 >> 4119745

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Structure parameters

Formula	C54 H80 N2 Zn
Calculated formula	C54 H80 N2 Zn
Title of publication	A Singlet Biradicaloid Zinc Compound and Its Nonradical Counterpart
Authors of publication	Amit Pratap Singh; Prinson P. Samuel; Herbert W. Roesky; Martin C. Schwarzer; Gernot Frenking; Navdeep S. Sidhu; Birger Dittrich
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	7324 - 7329
a	10.5601 ± 0.0004 Å
b	10.5959 ± 0.0003 Å
c	11.8554 ± 0.0004 Å
α	74.2707 ± 0.0016°
β	70.157 ± 0.0014°
γ	75.7753 ± 0.0017°
Cell volume	1183.62 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0375
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0907
Weighted residual factors for all reflections included in the refinement	0.0911
Goodness-of-fit parameter for all reflections included in the refinement	1.149
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

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