Crystallography Open Database

Information card for entry 7062613

Preview

Coordinates	7062613.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H54 Ho2 N12 O2
Calculated formula	C48 H54 Ho2 N12 O2
SMILES	[Ho]12345678([O]9CCCC9)([N](Cc9[nH]ccc9)=Cc9n1ccc9)n1cccc1C=[N]2C[c]12[cH]9[Ho]%10%11%12%13%141([O]1CCCC1)([n]32[cH]%14[cH]9%13)([n]14[cH]5[cH]6[cH]7[c]81C[N]%10=Cc1n%11ccc1)[N](Cc1[nH]ccc1)=Cc1n%12ccc1
Title of publication	Organolanthanide η1- and η5-pyrrolyl half-sandwich compounds: synthesis, structures, and magnetic properties
Authors of publication	She, Yeye; Lu, Yanhua; Jia, Chaohong; Li, Yahong; Zhang, Yi-Quan; Yao, Jin-lei
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	33
Pages of publication	15650 - 15657
a	14.4788 ± 0.0006 Å
b	20.2131 ± 0.0008 Å
c	16.959 ± 0.0007 Å
α	90°
β	114.27 ± 0.001°
γ	90°
Cell volume	4524.6 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0387
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
286168 (current)	2023-09-05	cif/ Updating files of 7062611, 7062612, 7062613 Original log message: Adding full bibliography for 7062611--7062613.cif.	7062613.cif
285317	2023-07-22	cif/ Adding structures of 7062611, 7062612, 7062613 via cif-deposit CGI script.	7062613.cif