Crystallography Open Database

Information card for entry 7714028

Preview

Coordinates	7714028.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H80 B2 Fe Ge N6
Calculated formula	C62 H80 B2 Fe Ge N6
SMILES	[Ge]1N([c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[c]2(N1B1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[cH]7[cH]8[cH]9[cH]%102)B1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	A complete series of N-heterocyclic tetrylenes (Si – Pb) with a 1,1’-ferrocenediyl backbone enabled by 1,3,2-diazaborolyl N-substituents
Authors of publication	Guthardt, Robin; Jacob, Hannes Lukas; Bruhn, Clemens; Siemeling, Ulrich
Journal of publication	Dalton Transactions
Year of publication	2023
a	20.4144 ± 0.0011 Å
b	21.9544 ± 0.0008 Å
c	14.6481 ± 0.0007 Å
α	90°
β	104.662 ± 0.004°
γ	90°
Cell volume	6351.3 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.1347
Residual factor for significantly intense reflections	0.0748
Weighted residual factors for significantly intense reflections	0.1752
Weighted residual factors for all reflections included in the refinement	0.2146
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
286546 (current)	2023-09-27	cif/ Adding structures of 7714022, 7714023, 7714024, 7714025, 7714026, 7714027, 7714028 via cif-deposit CGI script.	7714028.cif