Crystallography Open Database

Information card for entry 7053807

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Structure parameters

Formula	C50 H52 Br2 N4 O2
Calculated formula	C50 H52 Br2 N4 O2
SMILES	c1[n+](c2c(cccc2)n1Cc1c(C)c(c(c(C)c1C)Cn1c[n+](c2c1cccc2)Cc1cccc2ccccc12)C)Cc1cccc2ccccc12.OC.[Br-].OC.[Br-]
Title of publication	Conformational switching fluorescent chemodosimeter for the selective detection of silver(i) ions
Authors of publication	Zhang, Hui; Xie, Lixia; Yan, Wenbo; He, Cheng; Cao, Xin; Duan, Chunying
Journal of publication	New Journal of Chemistry
Year of publication	2009
Journal volume	33
Journal issue	7
Pages of publication	1478
a	10.8056 ± 0.0009 Å
b	12.5425 ± 0.0011 Å
c	16.8485 ± 0.0014 Å
α	90°
β	96.964 ± 0.002°
γ	90°
Cell volume	2266.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1645
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for significantly intense reflections	0.1381
Weighted residual factors for all reflections included in the refinement	0.1573
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7053807.cif
180092	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/38.	7053807.cif
96639	2014-01-29	cif/ Adding structures of 7053807 via cif-deposit CGI script.	7053807.cif