Crystallography Open Database

Information card for entry 4336817

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Structure parameters

Formula	C46 H50 N6 O5
Calculated formula	C46 H50 N6 O5
SMILES	O1c2cc(ccc2[C@@]2(N(N)C(=O)c3c2cccc3)c2cc3[C@@]4(N(N)C(=O)c5ccccc45)c4ccc(N(CC)CC)cc4Oc3cc12)N(CC)CC.O(CC)CC
Title of publication	Selective Hg2+ Sensing Behaviors of Rhodamine Derivatives with Extended Conjugation Based on Two Successive Ring-Opening Processes
Authors of publication	Chunyan Wang; Keith Man-Chung Wong
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	13432 - 13441
a	8.941 ± 0.0008 Å
b	14.711 ± 0.0013 Å
c	17.4371 ± 0.0016 Å
α	73.616 ± 0.001°
β	89.426 ± 0.001°
γ	78.606 ± 0.001°
Cell volume	2154.5 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1385
Residual factor for significantly intense reflections	0.0714
Weighted residual factors for significantly intense reflections	0.2065
Weighted residual factors for all reflections included in the refinement	0.2472
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4336817.cif
179471	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/68.	4336817.cif
102868	2014-02-24	cif/ Adding structures of 4336817 via cif-deposit CGI script.	4336817.cif