Crystallography Open Database

Information card for entry 1565998

Preview

Coordinates	1565998.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H58 B2 Na Nd O8
Calculated formula	C30 H58 B2 Na Nd O8
SMILES	[Nd]123456789%10%11%12([cH]%13[cH]1[cH]2[cH]3[cH]4%13)([cH]1[cH]5[cH]6[cH]7[cH]81)([H][BH]([H]9)[H]%10)[H][BH]([H]%12)[H]%11.[Na]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)([O]1CCCC1)[O]1CCCC1
Title of publication	Cyclopentadienyl lanthanide borohydrides derived from the unsubstituted cyclopentadienyl ligand. Unprecedented structural diversity and ε-caprolactone polymerization
Authors of publication	Bardonov, Daniil A.; Komarov, Pavel D.; Sadrtdinova, Guzelia I.; Besprozvannyh, Viktoria K.; Lyssenko, Konstantin A.; Gudovannyy, Alexei O.; Nifant'ev, Ilya E.; Minyaev, Mikhail E.; Roitershtein, Dmitrii M.
Journal of publication	Inorganica Chimica Acta
Year of publication	2022
Journal volume	529
Pages of publication	120638
a	9.2168 ± 0.0004 Å
b	21.925 ± 0.0011 Å
c	17.7809 ± 0.0009 Å
α	90°
β	94.5619 ± 0.0011°
γ	90°
Cell volume	3581.8 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
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	0.076
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.0755
Weighted residual factors for all reflections included in the refinement	0.0838
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
272094 (current)	2022-01-18	cif/ Adding structures of 1565997, 1565998, 1565999, 1566000, 1566001, 1566002, 1566003, 1566004, 1566005 via cif-deposit CGI script.	1565998.cif