Crystallography Open Database

Information card for entry 7030921

Preview

Coordinates	7030921.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H49 B4 Fe2 I5 N10
Calculated formula	C53 H49 B4 Fe2 I5 N10
SMILES	[Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[B@H](n1ncc(I)c1)n1[n]([B@H](n2[n]([B@H]3n4[n]([B@@H]([n]%10[nH]cc(I)c%10)[c]%10%11[Fe]%12%13%14%15%16%17%18([c]%193[cH]%15[cH]%14[cH]%13[cH]%12%19)[cH]%10[cH]%16[cH]%17[cH]%11%18)cc(I)c4)cc(I)c2)[c]25[cH]9[cH]8[cH]7[cH]62)cc(I)c1.c1ccccc1.c1ccccc1.c1ccccc1.[Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[B@@H](n1ncc(I)c1)n1[n]([B@@H](n2[n]([B@@H]3n4[n]([B@H]([n]%10[nH]cc(I)c%10)[c]%10%11[Fe]%12%13%14%15%16%17%18([c]%193[cH]%15[cH]%14[cH]%13[cH]%12%19)[cH]%10[cH]%16[cH]%17[cH]%11%18)cc(I)c4)cc(I)c2)[c]25[cH]9[cH]8[cH]7[cH]62)cc(I)c1.c1ccccc1.c1ccccc1.c1ccccc1
Title of publication	Synthesis and characterisation of the complete series of B-N analogues of triptycene.
Authors of publication	Seven, Omer; Popp, Sebastian; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	22
Pages of publication	8241 - 8253
a	21.7729 ± 0.0016 Å
b	11.9678 ± 0.0012 Å
c	24.4436 ± 0.0018 Å
α	90°
β	115.688 ± 0.005°
γ	90°
Cell volume	5739.9 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1459
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.1167
Goodness-of-fit parameter for all reflections included in the refinement	0.914
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
180015 (current)	2016-03-25	cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/09.	7030921.cif
132087	2015-02-19	cif/ (antanas@koala.ibt.lt) Replacing '_chemical_name_systematic' tag values consisting ';' with '?'.	7030921.cif
113871	2014-05-16	cif/ Adding structures of 7030916, 7030917, 7030918, 7030919, 7030920, 7030921, 7030922, 7030923, 7030924, 7030925, 7030926, 7030927, 7030928 via cif-deposit CGI script.	7030921.cif