Crystallography Open Database

Information card for entry 4038397

Preview

Coordinates	4038397.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	guo_1
Formula	C28 H26 Fe I O5 P
Calculated formula	C28 H26 Fe I O5 P
SMILES	I/C(=C(P(=O)(OC)OC)\c1ccccc1)C(OC(=O)c1ccccc1)[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]9[cH]8[cH]7[cH]61
Title of publication	Regio- and Stereoselective Synthesis of Highly Functionalized Tetrasubstituted Olefins by Iodine-Mediated Iodofunctionalization of Ferrocene-Containing Allenylphosphonates.
Authors of publication	Guo, Le; Gao, Yanpeng; Wang, Zishuo; Li, Zhi; Zhang, Yingjie; Wang, Haidong; Chen, Xihui; Gong, Zhenbo; Chen, Shufeng
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	9.5507 ± 0.0005 Å
b	12.2508 ± 0.0008 Å
c	14.2643 ± 0.0008 Å
α	94.414 ± 0.005°
β	106.298 ± 0.005°
γ	107.793 ± 0.005°
Cell volume	1500.91 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0539
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.0948
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation probe	x-ray
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
252217 (current)	2020-05-21	cif/ Adding structures of 4038397 via cif-deposit CGI script.	4038397.cif