Crystallography Open Database

Information card for entry 4508161

Preview

Coordinates	4508161.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H31 F2 N5 O6 S
Calculated formula	C38 H31 F2 N5 O6 S
SMILES	c1ccccc1c1c[nH]c2c1c(cc[nH+]2)Oc1c(cc(cc1)NC(=O)C1C(=O)N(N(C=1C)C)c1ccc(cc1)F)F.S(=O)(=O)([O-])c1ccc(cc1)C
Title of publication	Multicomponent System of NPS-1034, an Orally Administered Lung Cancer Drug Candidate, with Sulfonic Acids and Solid State Characterization
Authors of publication	Lee, Jangmi; Park, Suzie; Yoon, Seon-Joo; Jung, Yong Woo; Byun, Youngjoo; Yuk, Soon Hong; Jeon, Min Keyong; Kang, Sung Kwon; Lee, Eun Hee
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	9
Pages of publication	3958
a	11.0899 ± 0.0005 Å
b	11.6508 ± 0.0006 Å
c	13.0881 ± 0.0006 Å
α	99.603 ± 0.003°
β	92.085 ± 0.001°
γ	92.889 ± 0.001°
Cell volume	1663.52 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.062
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.1115
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
179617 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/81.	4508161.cif
88867	2013-10-09	cif/ Adding structures of 4508161 via cif-deposit CGI script.	4508161.cif