Crystallography Open Database

Information card for entry 1566000

Preview

Coordinates	1566000.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H50 B2 Na Nd O7
Calculated formula	C26 H50 B2 Na Nd O7
SMILES	[Nd]123456789%10%11%12([cH]%13[cH]7[cH]8[cH]9[cH]%10%13)([H][BH]([H]1)[H]2)([H][BH]([H]4)[H]5)[cH]1[cH]3[cH]6[cH]%12[cH]%111.[Na]1234([O]5CC[O]1CC[O]2CC[O]3CC[O]4CCOCC5)[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	24.842 ± 0.005 Å
b	14.238 ± 0.003 Å
c	18.216 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	6443 ± 2 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0532
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0768
Weighted residual factors for all reflections included in the refinement	0.0812
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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
274567 (current)	2022-04-19	cif/1: Fixing some Z values and formulae	1566000.cif
272094	2022-01-18	cif/ Adding structures of 1565997, 1565998, 1565999, 1566000, 1566001, 1566002, 1566003, 1566004, 1566005 via cif-deposit CGI script.	1566000.cif