Crystallography Open Database

Information card for entry 1559169

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Structure parameters

Formula	C26 H28 N2 O2 Si
Calculated formula	C26 H28 N2 O2 Si
SMILES	C1(=O)c2ccccc2C2(c3ccc(cc3[Si](c3c2ccc(c3)N(C)C)(C)C)N(C)C)O1
Title of publication	A cytosolically localized far-red to near-infrared rhodamine-based fluorescent probe for calcium ions.
Authors of publication	Numasawa, Koji; Hanaoka, Kenjiro; Ikeno, Takayuki; Echizen, Honami; Ishikawa, Tomoe; Morimoto, Masakazu; Komatsu, Toru; Ueno, Tasuku; Ikegaya, Yuji; Nagano, Tetsuo; Urano, Yasuteru
Journal of publication	The Analyst
Year of publication	2020
Journal volume	145
Journal issue	23
Pages of publication	7736 - 7740
a	7.5919 ± 0.0002 Å
b	32.0914 ± 0.0006 Å
c	21.403 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	5214.5 ± 0.2 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0598
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.1614
Weighted residual factors for all reflections included in the refinement	0.1621
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	1.54178 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1559169.cif
259599	2020-12-06	cif/ Updating files of 1559169 Original log message: Adding full bibliography for 1559169.cif.	1559169.cif
256687	2020-09-24	cif/ Adding structures of 1559169 via cif-deposit CGI script.	1559169.cif