Crystallography Open Database

Information card for entry 7212307

Preview

Coordinates	7212307.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H43 Fe N12 O8
Calculated formula	C36 H43 Fe N12 O8
SMILES	[Fe](C#N)(C#N)(C#N)(C#N)(C#N)C#N.[nH+]1ccc(cc1)c1ccncc1.[nH+]1ccc(cc1)c1ccncc1.[nH+]1ccc(cc1)c1ccncc1.O.O.O.O.O.O.O.O
Title of publication	A flexible supramolecular host with a crowned chair octameric water cluster and highly selective adsorption properties
Authors of publication	Hazra, Arpan; Kanoo, Prakash; Mohapatra, Sudip; Mostafa, Golam; Maji, Tapas Kumar
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	10
Pages of publication	2775
a	9.7496 ± 0.001 Å
b	10.3079 ± 0.0005 Å
c	11.9451 ± 0.0006 Å
α	114.92 ± 0.002°
β	110.933 ± 0.004°
γ	91.374 ± 0.003°
Cell volume	995.02 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0708
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.1028
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
180454 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/23.	7212307.cif
92806	2014-01-12	cif/ Adding structures of 7212307 via cif-deposit CGI script.	7212307.cif