Crystallography Open Database

Information card for entry 7120400

7120399 << 7120400 >> 7120401

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Structure parameters

Common name	cis6abMe
Chemical name	3,7-dimethoxy-5-phenyl-10-(o-tolyl)-10H-acridophosphine 5-oxide
Formula	C28 H25 O3 P
Calculated formula	C28 H25 O3 P
SMILES	[P@]1(=O)(c2cccc(OC)c2[C@H](c2c1cc(OC)cc2)c1ccccc1C)c1ccccc1.[P@@]1(=O)(c2cccc(OC)c2[C@@H](c2c1cc(OC)cc2)c1ccccc1C)c1ccccc1
Title of publication	Synthesis of seminaphtho-phospha-fluorescein dyes based on the consecutive arylation of aryldichlorophosphines
Authors of publication	Fukazawa, Aiko; Usuba, Junichi; Adler, Raúl A.; Yamaguchi, Shigehiro
Journal of publication	Chem. Commun.
Year of publication	2017
a	9.23 ± 0.01 Å
b	26.54 ± 0.03 Å
c	9.263 ± 0.01 Å
α	90°
β	104.736 ± 0.018°
γ	90°
Cell volume	2194 ± 4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
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	0.1675
Residual factor for significantly intense reflections	0.1174
Weighted residual factors for significantly intense reflections	0.307
Weighted residual factors for all reflections included in the refinement	0.3458
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7120400.cif
198562	2017-07-08	cif/ Adding structures of 7120399, 7120400, 7120401 via cif-deposit CGI script.	7120400.cif