Crystallography Open Database

Information card for entry 4026885

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Structure parameters

Formula	C35 H33 Br N4 O2 S
Calculated formula	C35 H33 Br N4 O2 S
SMILES	Brc1ccc2nc(sc2c1)N1C(=O)c2ccccc2C21c1ccc(cc1Oc1c2ccc(N(CC)CC)c1)N(CC)CC
Title of publication	Three Rhodamine-Based "Off-On" Chemosensors with High Selectivity and Sensitivity for Fe3+ Imaging in Living Cells
Authors of publication	Zheng Yang; Mengyao She; Bing Yin; Jihong Cui; Yuze Zhang; Wei Sun; Jianli Li; Zhen Shi
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	1143 - 1147
a	16.2504 ± 0.0018 Å
b	12.0239 ± 0.0013 Å
c	18.9598 ± 0.0015 Å
α	90°
β	124.038 ± 0.006°
γ	90°
Cell volume	3069.9 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0805
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.124
Weighted residual factors for all reflections included in the refinement	0.1485
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4026885.cif
178447	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/68.	4026885.cif
80943	2013-04-11	cif/ Adding structures of 4026885 via cif-deposit CGI script.	4026885.cif