Crystallography Open Database

Information card for entry 1568213

Preview

Coordinates	1568213.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C98 H77 Br2 Cl2 N Os P3
Calculated formula	C98 H77 Br2 Cl2 N Os P3
Title of publication	Heterocyclic Suzuki-Miyaura coupling reaction of metalla-aromatics and mechanistic analysis of site selectivity.
Authors of publication	Lin, Zuzhang; Cai, Yapeng; Zhang, Yaowei; Zhang, Hong; Xia, Haiping
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	5
Pages of publication	1227 - 1233
a	37.0917 ± 0.0004 Å
b	10.9818 ± 0.0001 Å
c	43.2112 ± 0.0005 Å
α	90°
β	106.08 ± 0.001°
γ	90°
Cell volume	16912.7 ± 0.3 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.052
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1288
Weighted residual factors for all reflections included in the refinement	0.1305
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
281357 (current)	2023-03-04	cif/ Updating files of 1568212, 1568213 Original log message: Adding full bibliography for 1568212--1568213.cif.	1568213.cif
280074	2023-01-03	cif/ Adding structures of 1568212, 1568213 via cif-deposit CGI script.	1568213.cif