Crystallography Open Database

Information card for entry 1570788

Preview

Coordinates	1570788.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Nd(Cptt)3
Formula	C39 H63 Nd
Calculated formula	C39 H63 Nd
SMILES	[Nd]123456789%10%11%12([c]%13([cH]%10[c]1([cH]2[cH]3%13)C(C)(C)C)C(C)(C)C)([c]1([cH]%11[c]4([cH]5[cH]61)C(C)(C)C)C(C)(C)C)[c]1([cH]%12[c]7([cH]8[cH]91)C(C)(C)C)C(C)(C)C
Title of publication	Metal-carbon bonding in early lanthanide substituted cyclopentadienyl complexes probed by pulsed EPR spectroscopy.
Authors of publication	Nodaraki, Lydia E.; Liu, Jingjing; Ariciu, Ana-Maria; Ortu, Fabrizio; Oakley, Meagan S.; Birnoschi, Letitia; Gransbury, Gemma K.; Cobb, Philip J.; Emerson-King, Jack; Chilton, Nicholas F.; Mills, David P.; McInnes, Eric J. L.; Tuna, Floriana
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	8
Pages of publication	3003 - 3010
a	10.7938 ± 0.0003 Å
b	19.4422 ± 0.0005 Å
c	17.8596 ± 0.0005 Å
α	90°
β	104.394 ± 0.003°
γ	90°
Cell volume	3630.28 ± 0.18 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.065
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.0856
Weighted residual factors for all reflections included in the refinement	0.0968
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
290109 (current)	2024-03-04	cif/ Updating files of 1570788, 1570789 Original log message: Adding full bibliography for 1570788--1570789.cif.	1570788.cif
289101	2024-01-17	cif/ Adding structures of 1570788, 1570789 via cif-deposit CGI script.	1570788.cif