Crystallography Open Database

Information card for entry 4088007

Preview

Coordinates	4088007.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H29 N O5
Calculated formula	C32 H29 N O5
SMILES	O=C(c1ccccc1)/C(=C/Nc1cc(OC)c(OC)c(OC)c1)C(c1ccccc1)C(=O)c1ccccc1
Title of publication	Reactions of Zirconocene‒1-Aza-1,3-diene Complexes with Acyl Cyanides: Substrate-Dependent Synthesis of Acyl- or Non-Acyl-Substituted Pyrroles
Authors of publication	Xiong, Meijun; Yu, Shasha; Xie, Xin; Li, Shi; Liu, Yuanhong
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	23
Pages of publication	5597
a	20.1943 ± 0.0015 Å
b	11.2274 ± 0.0009 Å
c	22.5064 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	5102.9 ± 0.7 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0931
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1292
Weighted residual factors for all reflections included in the refinement	0.1601
Goodness-of-fit parameter for all reflections included in the refinement	0.991
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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