Crystallography Open Database

Information card for entry 1548660

Preview

Coordinates	1548660.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H35 B9 Hf2
Calculated formula	C27 H35 B9 Hf2
SMILES	[cH]12[cH]3[cH]4[cH]5[cH]1[Hf]16789%102345([cH]2[cH]1[cH]6[cH]7[cH]82)[B]123([B]459[BH]671[BH]14[B]4896[BH]251[B]374[Hf]1234567%119([cH]9[cH]4[cH]3[cH]2[cH]19)([cH]1[cH]5[cH]6[cH]7[cH]%111)[BH2]8)[BH2]%10.Cc1ccccc1
Title of publication	[(Cp<sub>2</sub>M)<sub>2</sub>B<sub>9</sub>H<sub>11</sub>] (M = Zr or Hf): early transition metal 'guarded' heptaborane with strong covalent and electrostatic bonding.
Authors of publication	De, Anangsha; Zhang, Qian-Fan; Mondal, Bijan; Cheung, Ling Fung; Kar, Sourav; Saha, Koushik; Varghese, Babu; Wang, Lai-Sheng; Ghosh, Sundargopal
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	7
Pages of publication	1976 - 1981
a	17.2181 ± 0.0008 Å
b	12.9003 ± 0.0007 Å
c	14.6113 ± 0.0009 Å
α	90°
β	110.082 ± 0.002°
γ	90°
Cell volume	3048.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1043
Residual factor for significantly intense reflections	0.0783
Weighted residual factors for significantly intense reflections	0.2117
Weighted residual factors for all reflections included in the refinement	0.2342
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
228789 (current)	2019-11-17	cif/ Updating files of 1548660, 1548661, 1548662 Original log message: Adding full bibliography for 1548660--1548662.cif.	1548660.cif
205102	2018-01-12	cif/ Adding structures of 1548660, 1548661, 1548662 via cif-deposit CGI script.	1548660.cif