Crystallography Open Database

Information card for entry 1514920

Preview

Coordinates	1514920.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H33 Br Fe N4 O
Calculated formula	C31 H33 Br Fe N4 O
SMILES	[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[c]7([cH]6[cH]51)C(=O)NCc1n(n[n+](c2ccc(C(C)(C)C)cc2)c1)Cc1ccccc1.[Br-]
Title of publication	Ferrocene-based anion receptor bearing amide and triazolium donor groups.
Authors of publication	Cao, Qian-Yong; Pradhan, Tuhin; Lee, Min Hee; No, Kwanghyun; Kim, Jong Seung
Journal of publication	The Analyst
Year of publication	2012
Journal volume	137
Journal issue	19
Pages of publication	4454 - 4457
a	20.3791 ± 0.0017 Å
b	19.3945 ± 0.0015 Å
c	16.8449 ± 0.0014 Å
α	90°
β	121.23 ± 0.004°
γ	90°
Cell volume	5693.1 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0791
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.079
Weighted residual factors for all reflections included in the refinement	0.0908
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514920.cif
110783	2014-04-20	cif/ Adding structures of 1514920, 1514921 via cif-deposit CGI script.	1514920.cif