Crystallography Open Database

Information card for entry 1565999

Preview

Coordinates	1565999.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H22 B Nd O
Calculated formula	C14 H22 B Nd O
SMILES	[Nd]123456789%10([O]%11CCCC%11)([cH]%11[cH]1[cH]2[cH]3[cH]4%11)([cH]1[cH]8[cH]7[cH]6[cH]51)[H][BH]([H]9)[H]%10
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	8.0165 ± 0.0001 Å
b	14.0995 ± 0.0001 Å
c	13.664 ± 0.0002 Å
α	90°
β	106.997 ± 0.001°
γ	90°
Cell volume	1476.96 ± 0.03 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0384
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.109
Goodness-of-fit parameter for all reflections included in the refinement	1.147
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	1565999.cif