Crystallography Open Database

Information card for entry 4088006

Preview

Coordinates	4088006.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H31 N O4
Calculated formula	C34 H31 N O4
SMILES	n1(cc(c(c1c1ccc(cc1)C)c1ccccc1)C(=O)c1ccc(cc1)C)c1cc(OC)c(OC)c(OC)c1
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	10.2739 ± 0.0011 Å
b	11.7595 ± 0.0013 Å
c	11.7723 ± 0.0013 Å
α	76.562 ± 0.002°
β	83.01 ± 0.002°
γ	88.457 ± 0.002°
Cell volume	1373.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0667
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1197
Weighted residual factors for all reflections included in the refinement	0.1331
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
237195 (current)	2019-11-24	cif/ Adding structures of 4088006, 4088007 via cif-deposit CGI script.	4088006.cif