Crystallography Open Database

Information card for entry 2108259

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Structure parameters

Formula	C48 H40 Fe4 N4 O24
Calculated formula	C48 H40 Fe4 N4 O24
SMILES	[Fe]1234([O]=C5O[Fe]67([O]=C8c9[n]%10[Fe]%11([O]=C%12O[Fe]%13%14([O]=C(O1)c1[n]2c(ccc1)C(=O)O4)(OC(=CC(=[O]%14)C)C)[n]1c(C(=O)O%13)cccc1%12)([O]=C(C=C(O%11)C)C)(OC(=O)c%10ccc9)O8)(OC(=O)c1[n]6c5ccc1)OC(=CC(=[O]7)C)C)OC(=CC(=[O]3)C)C
Title of publication	Control of crystal structure using temperature and time
Authors of publication	Zacharias, Savannah C.; Ramon, Gaëlle; Bourne, Susan A.
Journal of publication	Acta Crystallographica Section B
Year of publication	2018
Journal volume	74
Journal issue	4
a	14.5961 ± 0.0007 Å
b	14.7434 ± 0.0008 Å
c	15.214 ± 0.0008 Å
α	112.713 ± 0.001°
β	106.08 ± 0.001°
γ	105.946 ± 0.001°
Cell volume	2619.1 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.103
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.0998
Weighted residual factors for all reflections included in the refinement	0.1203
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Method of determination	powder diffraction
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2108259.cif 2108259.hkl
208648	2018-06-26	cif/ hkl/ Adding structures of 2108257, 2108258, 2108259 via cif-deposit CGI script.	2108259.cif 2108259.hkl