Crystallography Open Database

Information card for entry 4081701

Preview

Coordinates	4081701.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H20 N2
Calculated formula	C28 H20 N2
SMILES	n1c(nc(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Reactions of Zirconocene Butadiyne or Monoyne Complexes with Nitriles: Straightfoward Synthesis of Functionalized Pyrimidines
Authors of publication	You, Xu; Yu, Shasha; Liu, Yuanhong
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	19
Pages of publication	5273
a	23.9708 ± 0.0017 Å
b	58.339 ± 0.004 Å
c	5.9056 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	8258.6 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0562
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1014
Weighted residual factors for all reflections included in the refinement	0.105
Goodness-of-fit parameter for all reflections included in the refinement	1.135
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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